Pub Date : 2025-02-22DOI: 10.1016/j.molstruc.2025.141843
Jiahao Zhang , Guannan Qu , Xingqiao Lu , Jiacheng Ma , Guangshuo Wu , Yong Tan
This study presents an analysis of the ethanol-water system with increasing water content using density functional theory (DFT) in conjunction with Raman spectroscopy. The combined effects of conventional and unconventional hydrogen bonding generate oscillations in the C-O and C-H parameters and charge transfer near the molecule. Consequently, the spectral peaks exhibit both red and blue shifts. The symmetric stretching strength of hydrophobic groups in ethanol molecules initially increases and then decreases. Both the symmetric and asymmetric stretching modes respond to variations in water content in two stages, with symmetric stretching preceding and lagging behind asymmetric stretching. The shift in the OH stretching model suggests that hydrogen bonding reaches its strongest point and tends to stabilize at a water volume fraction of 0.5∼0.6. This study provides insight into the vibrational and hydrogen bonding properties of hydrophobic groups in an ethanol-water system.
{"title":"Insights on hydrophobic groups and Raman characteristics in an ethanol-water system","authors":"Jiahao Zhang , Guannan Qu , Xingqiao Lu , Jiacheng Ma , Guangshuo Wu , Yong Tan","doi":"10.1016/j.molstruc.2025.141843","DOIUrl":"10.1016/j.molstruc.2025.141843","url":null,"abstract":"<div><div>This study presents an analysis of the ethanol-water system with increasing water content using density functional theory (DFT) in conjunction with Raman spectroscopy. The combined effects of conventional and unconventional hydrogen bonding generate oscillations in the C-O and C-H parameters and charge transfer near the molecule. Consequently, the spectral peaks exhibit both red and blue shifts. The symmetric stretching strength of hydrophobic groups in ethanol molecules initially increases and then decreases. Both the symmetric and asymmetric stretching modes respond to variations in water content in two stages, with symmetric stretching preceding and lagging behind asymmetric stretching. The shift in the OH stretching model suggests that hydrogen bonding reaches its strongest point and tends to stabilize at a water volume fraction of 0.5∼0.6. This study provides insight into the vibrational and hydrogen bonding properties of hydrophobic groups in an ethanol-water system.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141843"},"PeriodicalIF":4.0,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143534899","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-22DOI: 10.1016/j.molstruc.2025.141838
S. Bagyalakshmi , K.S. Balamurugan , M. Mathankumar , A. Sivakami , N.R. Devi
This review explores the emerging field of Metal-Organic Framework (MOF)/MXenes-based composites in the removal of dyes and other pollutants from wastewater. Combining the unique attributes of both MOFs and MXenes creates a powerful solution for tackling environmental pollution. MOFs, known for their large surface area and customizable structures, work synergistically with MXenes, which are renowned for their excellent conductivity and adsorption capabilities. This combination leads to hybrid composites that greatly enhance the ability to remove dyes and other pollutants. The superior adsorption abilities of these composites, along with their potential photocatalytic properties, offer great promise in addressing a wide variety of pollutants in wastewater. Furthermore, combining MOFs and MXenes could result in multifunctional materials that not only adsorb pollutants but also break them down, improving the long-term sustainability of treatment processes. Future MOF/MXene research are expected to focus on improving both the mechanical and chemical stability of the composites, ensuring they can withstand harsh environmental conditions and perform effectively over time. Moreover, advancing the scalability and cost-efficiency of these materials will be key to their broader application in large-scale environmental cleanup efforts. Developing hybrid materials capable of targeting a wider range of pollutants, including emerging contaminants, will further enhance the potential of MOF/MXene composites in environmental remediation. In summary, continued research into the development and optimization of MOF/MXene composites holds great promise for advancing wastewater treatment technologies, offering more efficient, sustainable, and cost-effective solutions for pollution removal.
{"title":"Exploring metal organic frameworks/MXene based composite for an environmental applications–A critical review","authors":"S. Bagyalakshmi , K.S. Balamurugan , M. Mathankumar , A. Sivakami , N.R. Devi","doi":"10.1016/j.molstruc.2025.141838","DOIUrl":"10.1016/j.molstruc.2025.141838","url":null,"abstract":"<div><div>This review explores the emerging field of Metal-Organic Framework (MOF)/MXenes-based composites in the removal of dyes and other pollutants from wastewater. Combining the unique attributes of both MOFs and MXenes creates a powerful solution for tackling environmental pollution. MOFs, known for their large surface area and customizable structures, work synergistically with MXenes, which are renowned for their excellent conductivity and adsorption capabilities. This combination leads to hybrid composites that greatly enhance the ability to remove dyes and other pollutants. The superior adsorption abilities of these composites, along with their potential photocatalytic properties, offer great promise in addressing a wide variety of pollutants in wastewater. Furthermore, combining MOFs and MXenes could result in multifunctional materials that not only adsorb pollutants but also break them down, improving the long-term sustainability of treatment processes. Future MOF/MXene research are expected to focus on improving both the mechanical and chemical stability of the composites, ensuring they can withstand harsh environmental conditions and perform effectively over time. Moreover, advancing the scalability and cost-efficiency of these materials will be key to their broader application in large-scale environmental cleanup efforts. Developing hybrid materials capable of targeting a wider range of pollutants, including emerging contaminants, will further enhance the potential of MOF/MXene composites in environmental remediation. In summary, continued research into the development and optimization of MOF/MXene composites holds great promise for advancing wastewater treatment technologies, offering more efficient, sustainable, and cost-effective solutions for pollution removal.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141838"},"PeriodicalIF":4.0,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143507957","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Under solvothermal conditions, a copper coordination polymer {[Cu3(SCND)2(OH)2(H2O)4]·4H2O}n (CP-1) was synthesized using 4-sulfo-N-(4-carboxyphenyl)naphthalene-1,8-dicarboximide (HSCND) and Cu(NO3)2. The structure was characterized by elemental analysis (EA), single-crystal X-ray diffraction (SXRD), fourier transform infrared spectroscopy (FT-IR), thermogravimetric analysis (TGA), powder X-ray diffraction (PXRD), etc. Single-crystal X-ray analysis revealed that CP-1 exhibits a unique 1D [CuOCu]∞ chain-like structure. Hirshfeld analysis shows that the chains can interact with each other through OH···O and CH···O hydrogen bonds to form a 3D supramolecular structure. Luminescent sensing studies have shown that CP-1 can sensitively detect lower concentrations of Al3+, MnO4−, Cr2O72−, and p-nitroaniline (p-NA) and elucidate the sensing mechanism. CP-1 can serve as a fluorescent probe, providing a new strategy for directly detecting harmful substances in aqueous solutions.
{"title":"A multifunctional copper-based coordination polymer for the detection of Al3+, MnO4−, Cr2O72- and p-NA in aqueous media","authors":"Jiu-Zhou Zhao , Kai-Xin Zhang , Yi-Nong Liang , Zan Sun","doi":"10.1016/j.molstruc.2025.141814","DOIUrl":"10.1016/j.molstruc.2025.141814","url":null,"abstract":"<div><div>Under solvothermal conditions, a copper coordination polymer {[Cu<sub>3</sub>(SCND)<sub>2</sub>(OH)<sub>2</sub>(H<sub>2</sub>O)<sub>4</sub>]·4H<sub>2</sub>O}<sub>n</sub> (<strong>CP-1</strong>) was synthesized using 4-sulfo-N-(4-carboxyphenyl)naphthalene-1,8-dicarboximide (HSCND) and Cu(NO<sub>3</sub>)<sub>2</sub>. The structure was characterized by elemental analysis (EA), single-crystal X-ray diffraction (SXRD), fourier transform infrared spectroscopy (FT-IR), thermogravimetric analysis (TGA), powder X-ray diffraction (PXRD), etc. Single-crystal X-ray analysis revealed that <strong>CP-1</strong> exhibits a unique 1D [Cu<img>O<img>Cu]<sub>∞</sub> chain-like structure. Hirshfeld analysis shows that the chains can interact with each other through O<img>H···O and C<img>H···O hydrogen bonds to form a 3D supramolecular structure. Luminescent sensing studies have shown that <strong>CP-1</strong> can sensitively detect lower concentrations of Al<sup>3+</sup>, MnO<sub>4</sub><sup>−</sup>, Cr<sub>2</sub>O<sub>7</sub><sup>2−</sup>, and <em>p</em>-nitroaniline (<em>p</em>-NA) and elucidate the sensing mechanism. <strong>CP-1</strong> can serve as a fluorescent probe, providing a new strategy for directly detecting harmful substances in aqueous solutions.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141814"},"PeriodicalIF":4.0,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143508059","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-21DOI: 10.1016/j.molstruc.2025.141824
Vertika Siwach, M. Jayasimhadri
In this study, Tm3+ doped and Tm3+/Dy3+ bi-doped calcium antimony fluoroborate (CAFB) glasses were formed with the help of high-temperature melt-quenching procedure. To study the spectroscopic properties of the Tm3+/Dy3+bi-doped CAFB (CAFBTmDy) glass matrices, the optical absorption, photoluminescent, decay measurements as well as energy transfer (ET) mechanism were examined in detail. An intense emission peak around 454 nm was detected in the Tm3+ doped CAFB glasses under n-UV (358 nm) excitation and the optimized intensity for emission was noted to be 1.0 mol %. When the optimal concentration of Tm3+ ions was co-doped with the varying concentration values of present Dy3+ dopant ions, the intensity of emission peaks of Tm3+: 1D2 → 3F4 (454 nm) diminished but upsurges for the Dy3+ ions: 4F9/2 → 6H15/2 (482 nm, blue), 4F9/2 → 6H13/2 (575 nm, yellow) and 4F9/2 → 6H11/2 (663 nm, red) indicating the process of energy transfer (ET) from the sensitizer (Tm3+) to the activator (Dy3+) ions. The ET expression of Dexter with Reisfeld's approximation validated this non-radiative transfer of energy process involving dipole-dipole (d-d) interaction amid these Tm3+ and Dy3+ ions. Furthermore, CAFBTmDy glasses can undergo tunable emission from blue to white light under the specific selected n-UV excitations. More importantly, the thermal stability of these CAFBTmDy glasses was demonstrated by temperature-dependent photoluminescence (TDPL) analysis. All the mentioned results validate that the prepared CAFBTmDy glass matrices are promising candidates to be utilized in n-UV-based w-LEDs and other photonic applications.
{"title":"Generation of tunable luminescence via energy transfer dynamics in Tm3+/Dy3+co-doped antimony fluoroborate glasses for photonic applications","authors":"Vertika Siwach, M. Jayasimhadri","doi":"10.1016/j.molstruc.2025.141824","DOIUrl":"10.1016/j.molstruc.2025.141824","url":null,"abstract":"<div><div>In this study, Tm<sup>3+</sup> doped and Tm<sup>3+</sup>/Dy<sup>3+</sup> bi-doped calcium antimony fluoroborate (CAFB) glasses were formed with the help of high-temperature melt-quenching procedure. To study the spectroscopic properties of the Tm<sup>3+</sup>/Dy<sup>3+</sup>bi-doped CAFB (CAFBTmDy) glass matrices, the optical absorption, photoluminescent, decay measurements as well as energy transfer (ET) mechanism were examined in detail. An intense emission peak around 454 nm was detected in the Tm<sup>3+</sup> doped CAFB glasses under n-UV (358 nm) excitation and the optimized intensity for emission was noted to be 1.0 mol %. When the optimal concentration of Tm<sup>3+</sup> ions was co-doped with the varying concentration values of present Dy<sup>3+</sup> dopant ions, the intensity of emission peaks of Tm<sup>3+</sup>: <sup>1</sup>D<sub>2</sub> → <sup>3</sup>F<sub>4</sub> (454 nm) diminished but upsurges for the Dy<sup>3+</sup> ions: <sup>4</sup>F<sub>9/2</sub> → <sup>6</sup>H<sub>15/2</sub> (482 nm, blue), <sup>4</sup>F<sub>9/2</sub> → <sup>6</sup>H<sub>13/2</sub> (575 nm, yellow) and <sup>4</sup>F<sub>9/2</sub> → <sup>6</sup>H<sub>11/2</sub> (663 nm, red) indicating the process of energy transfer (ET) from the sensitizer (Tm<sup>3+</sup>) to the activator (Dy<sup>3+</sup>) ions. The ET expression of Dexter with Reisfeld's approximation validated this non-radiative transfer of energy process involving dipole-dipole (d-d) interaction amid these Tm<sup>3+</sup> and Dy<sup>3+</sup> ions. Furthermore, CAFBTmDy glasses can undergo tunable emission from blue to white light under the specific selected n-UV excitations. More importantly, the thermal stability of these CAFBTmDy glasses was demonstrated by temperature-dependent photoluminescence (TDPL) analysis. All the mentioned results validate that the prepared CAFBTmDy glass matrices are promising candidates to be utilized in n-UV-based w-LEDs and other photonic applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141824"},"PeriodicalIF":4.0,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143562147","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-21DOI: 10.1016/j.molstruc.2025.141826
Pradeep Reddy Vanga , D.M. Lakshmi Priyaa , T. Selvalakshmi , R.V. Mangalaraja , M. Ashok , Parthasaradhi Reddy
The hydrothermal method was used to synthesize BiPO4 and BiPO4 with varying concentrations of praseodymium. X-ray diffraction confirmed the crystal structure of the samples as low-temperature monoclinic, and substituting the Pr3+ ion in the Bi3+ site did not affect the crystal structure. Functional group analyses showed vibrational modes corresponding to BiO and PO4 bonds. UV–vis DRS spectra indicated the presence of bands corresponding to BiO transition, and a minor reduction in band gap was seen with the substitution of Pr. The excitation and emission spectra of BiPO4:Pr3+ were recorded to study the luminescene behavior of Pr ion in BiPO4. Emission intensity quenching occurred at Pr concentrations greater than 1.5 %. The samples' photocatalytic performance was examined by degrading the organic dye rhodamine B under a UV light source. Pr concentration of 1.5 % sample exhibited a better degradation rate when compared to BiPO4 and other Pr-doped BiPO4 samples. The stability of the photocatalyst was confirmed using the XRD pattern.
{"title":"Investigation on photoluminescence and photocatalytic behavior of BiPO4:Pr","authors":"Pradeep Reddy Vanga , D.M. Lakshmi Priyaa , T. Selvalakshmi , R.V. Mangalaraja , M. Ashok , Parthasaradhi Reddy","doi":"10.1016/j.molstruc.2025.141826","DOIUrl":"10.1016/j.molstruc.2025.141826","url":null,"abstract":"<div><div>The hydrothermal method was used to synthesize BiPO<sub>4</sub> and BiPO<sub>4</sub> with varying concentrations of praseodymium. X-ray diffraction confirmed the crystal structure of the samples as low-temperature monoclinic, and substituting the Pr<sup>3+</sup> ion in the Bi<sup>3+</sup> site did not affect the crystal structure. Functional group analyses showed vibrational modes corresponding to Bi<img>O and PO<sub>4</sub> bonds. UV–vis DRS spectra indicated the presence of bands corresponding to Bi<img>O transition, and a minor reduction in band gap was seen with the substitution of Pr. The excitation and emission spectra of BiPO<sub>4</sub>:Pr<sup>3+</sup> were recorded to study the luminescene behavior of Pr ion in BiPO<sub>4</sub>. Emission intensity quenching occurred at Pr concentrations greater than 1.5 %. The samples' photocatalytic performance was examined by degrading the organic dye rhodamine B under a UV light source. Pr concentration of 1.5 % sample exhibited a better degradation rate when compared to BiPO<sub>4</sub> and other Pr-doped BiPO<sub>4</sub> samples. The stability of the photocatalyst was confirmed using the XRD pattern.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141826"},"PeriodicalIF":4.0,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143511782","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The growing threat of multidrug-resistant bacteria and water pollution from textile industries necessitates the synthesis of more effective ZnO nanoparticles (ZnO NPs) with enhanced antimicrobial and dye degradation capacities. Their biocompatibility, photocatalytic activity, and antimicrobial properties make them particularly promising for environmental and biomedical applications. This article reviews the latest advancements in the production of ZnO NPs using various capping/stabilizing agents and organic extracts, with a focus on their antibacterial properties and their ability to degrade dyes under visible light exposure. Zinc oxide (ZnO) structures with diverse morphologies can be synthesized through various methods involving vapor, liquid, and solid phases. Among these, liquid-phase synthesis is commonly employed for photocatalytic applications. Hydrothermal synthesis has been found to produce the smallest nanoparticles, which demonstrated remarkable antibacterial efficacy, exceeding 90 % against both Gram-negative bacteria (Pseudomonas aeruginosa, Escherichia coli) and Gram-positive strains (Bacillus subtilis, Staphylococcus aureus). The average degradation rate of textile dyes exceeds 98 %, with commonly used dyes such as Congo red, methylene blue, and methyl orange being effectively degraded. This review highlights ZnO synthesis, particularly focusing on various liquid-phase methods, including precipitation, green synthesis, sol-gel, and hydrothermal techniques. Special attention is given to the specific synthesis parameters employed in each method to control and modify the desired morphology. Analyzing the morphologies of ZnO, those with the smallest size, structural defects, and high surface area, such as flower, nanosheet, and nanorod shapes, exhibit the highest photocatalytic and antimicrobial activity.
{"title":"Morphological effect of green and chemically synthesized nano-ZnO for evaluation of antimicrobial and photo-catalytic activity","authors":"Md. Atikur Rahman , Md. Sahadat Hossain , Md. Tanvir Hossain , Samina Ahmed","doi":"10.1016/j.molstruc.2025.141822","DOIUrl":"10.1016/j.molstruc.2025.141822","url":null,"abstract":"<div><div>The growing threat of multidrug-resistant bacteria and water pollution from textile industries necessitates the synthesis of more effective ZnO nanoparticles (ZnO NPs) with enhanced antimicrobial and dye degradation capacities. Their biocompatibility, photocatalytic activity, and antimicrobial properties make them particularly promising for environmental and biomedical applications. This article reviews the latest advancements in the production of ZnO NPs using various capping/stabilizing agents and organic extracts, with a focus on their antibacterial properties and their ability to degrade dyes under visible light exposure. Zinc oxide (ZnO) structures with diverse morphologies can be synthesized through various methods involving vapor, liquid, and solid phases. Among these, liquid-phase synthesis is commonly employed for photocatalytic applications. Hydrothermal synthesis has been found to produce the smallest nanoparticles, which demonstrated remarkable antibacterial efficacy, exceeding 90 % against both Gram-negative bacteria (Pseudomonas aeruginosa, Escherichia coli) and Gram-positive strains (Bacillus subtilis, Staphylococcus aureus). The average degradation rate of textile dyes exceeds 98 %, with commonly used dyes such as Congo red, methylene blue, and methyl orange being effectively degraded. This review highlights ZnO synthesis, particularly focusing on various liquid-phase methods, including precipitation, green synthesis, sol-gel, and hydrothermal techniques. Special attention is given to the specific synthesis parameters employed in each method to control and modify the desired morphology. Analyzing the morphologies of ZnO, those with the smallest size, structural defects, and high surface area, such as flower, nanosheet, and nanorod shapes, exhibit the highest photocatalytic and antimicrobial activity.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141822"},"PeriodicalIF":4.0,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143535068","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-21DOI: 10.1016/j.molstruc.2025.141823
Zhaolei Zhang , Baoyu Li , Wengui Duan , Qijin Mo , Guishan Lin , Xinyan Liu
In search of novel bioactive compounds with significant and broad-spectrum antifungal activity, along with the corresponding complexes with sustained releasing property, a novel series of l-carvone-derived imidazo[1,2-a]pyrimidine compounds 6a ∼ 6t were synthesized, and structurally confirmed by nuclear magnetic resonance (NMR), Fourier transform infrared spectroscopy (FT-IR), and high resolution mass spectrum (HRMS). X-Ray single-crystal diffraction analysis was carried out for compound 6h In addition, the antifungal activity of the target compounds was assayed by in vitro test, and the results demonstrated that all the target compounds exhibited antifungal activity against the tested fungi at different levels, in which compound 6b showed outstanding broad-spectrum antifungal activity. An effective and rational three-dimensional quantitative structure-activity relationship (3D-QSAR) model was built to analyze the structure-activity relationship of the target compounds against Physalospora piricola. Furthermore, nanocarrier 8 was synthesized by incorporation of l-carvone moiety into the original skeleton of sodium alginate (SA), and its physicochemical structures were characterized by dynamic light scattering (DLS), transmission electron microscope (TEM), FT-IR, X-ray diffraction (XRD), and scanning electron microscope (SEM). It was found that nanocarrier 8 showed a more uneven surface than that of sodium alginate, and an unconsolidated structure with open frameworks. Besides, l-carvone-derived imidazo[1,2-a]pyrimidine/nano sodium alginate complexes were fabricated, and their sustained releasing properties were also evaluated in ethanol/water (1:3, v/v). To our surprise, complex 8/6b-2, which was prepared by the mass ratio of nanocarrier 8 and compound 6b of 3:1, displayed desirable sustained releasing performance when compared with bioactive compound 6b directly thrown into the system, and a well-distributed, compact, and columnar microstructure. Thus, it deserves further study as a promising candidate for the development of nanopesticides.
{"title":"Synthesis of l-carvone-derived imidazo[1,2-a]pyrimidine / nano sodium alginate complexes with significant antifungal activity and sustained releasing performance","authors":"Zhaolei Zhang , Baoyu Li , Wengui Duan , Qijin Mo , Guishan Lin , Xinyan Liu","doi":"10.1016/j.molstruc.2025.141823","DOIUrl":"10.1016/j.molstruc.2025.141823","url":null,"abstract":"<div><div>In search of novel bioactive compounds with significant and broad-spectrum antifungal activity, along with the corresponding complexes with sustained releasing property, a novel series of <em>l</em>-carvone-derived imidazo[1,2-a]pyrimidine compounds <strong>6a</strong> ∼ <strong>6t</strong> were synthesized, and structurally confirmed by nuclear magnetic resonance (NMR), Fourier transform infrared spectroscopy (FT-IR), and high resolution mass spectrum (HRMS). X-Ray single-crystal diffraction analysis was carried out for compound <strong>6h</strong> In addition, the antifungal activity of the target compounds was assayed by in vitro test, and the results demonstrated that all the target compounds exhibited antifungal activity against the tested fungi at different levels, in which compound <strong>6b</strong> showed outstanding broad-spectrum antifungal activity. An effective and rational three-dimensional quantitative structure-activity relationship (3D-QSAR) model was built to analyze the structure-activity relationship of the target compounds against <em>Physalospora piricola</em>. Furthermore, nanocarrier <strong>8</strong> was synthesized by incorporation of <em>l</em>-carvone moiety into the original skeleton of sodium alginate (SA), and its physicochemical structures were characterized by dynamic light scattering (DLS), transmission electron microscope (TEM), FT-IR, X-ray diffraction (XRD), and scanning electron microscope (SEM). It was found that nanocarrier <strong>8</strong> showed a more uneven surface than that of sodium alginate, and an unconsolidated structure with open frameworks. Besides, <em>l</em>-carvone-derived imidazo[1,2-a]pyrimidine/nano sodium alginate complexes were fabricated, and their sustained releasing properties were also evaluated in ethanol/water (1:3, v/v). To our surprise, complex <strong>8/6b-2</strong>, which was prepared by the mass ratio of nanocarrier <strong>8</strong> and compound <strong>6b</strong> of 3:1, displayed desirable sustained releasing performance when compared with bioactive compound <strong>6b</strong> directly thrown into the system, and a well-distributed, compact, and columnar microstructure. Thus, it deserves further study as a promising candidate for the development of nanopesticides.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141823"},"PeriodicalIF":4.0,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143508008","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-21DOI: 10.1016/j.molstruc.2025.141356
Chandra , T.N. Lohith , B.H. Gayathri , Mehran Feizi-Dehnayebi , Karthik V． , Shamantha Kumar , K. Divya , M.A. Sridhar , M. Mahendra , Ghodsi Mohammadi Ziarani
The novel thiadiazole-triazine derivative 3-tert-butyl-7-[2-phenyl ethenyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4] triazin-4-one (TCA1) has been synthesized and characterized spectroscopically. The molecular structure of the compound has been determined by single crystal X-ray diffraction (XRD) study. Hirshfeld surface analysis was carried out to know the various non-covalent interactions present in the crystal. Also, density functional theory (DFT) calculations were performed to explore the electronic properties of the molecule and various physicochemical properties of the compound (TCA1), which were correlated well with the results finding from XRD. Frontier molecular orbitals (FMO) analysis, Molecular Electronic Potential (MEP), and quantum chemical reactivity analyses have been performed. Further, Molecular docking analysis was carried out to elucidate the binding ability of TCA1 with Omicron version of SARS-COV-19 spike protein. The binding efficacy of TCA1 with the molecular targers was compared with that of remdesivir (SARS-CoV-2). The molecular docking study was validated by molecular dynamics simulation study of Omicron version of SARS-COV-19 spike protein.
{"title":"In-silico studies of 3-tert-butyl-7-[2-phenyl ethenyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4] triazin-4-one as a Potential SARS-CoV-2 Inhibitor: Insights from an experimental and computational approach","authors":"Chandra , T.N. Lohith , B.H. Gayathri , Mehran Feizi-Dehnayebi , Karthik V． , Shamantha Kumar , K. Divya , M.A. Sridhar , M. Mahendra , Ghodsi Mohammadi Ziarani","doi":"10.1016/j.molstruc.2025.141356","DOIUrl":"10.1016/j.molstruc.2025.141356","url":null,"abstract":"<div><div>The novel thiadiazole-triazine derivative <em>3-tert-butyl-7-[2-phenyl ethenyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4] triazin-4-one</em> (<strong>TCA1</strong>) has been synthesized and characterized spectroscopically. The molecular structure of the compound has been determined by single crystal X-ray diffraction (XRD) study. Hirshfeld surface analysis was carried out to know the various non-covalent interactions present in the crystal. Also, density functional theory (DFT) calculations were performed to explore the electronic properties of the molecule and various physicochemical properties of the compound (<strong>TCA1</strong>), which were correlated well with the results finding from XRD. Frontier molecular orbitals (FMO) analysis, Molecular Electronic Potential (MEP), and quantum chemical reactivity analyses have been performed. Further, Molecular docking analysis was carried out to elucidate the binding ability of <strong>TCA1</strong> with Omicron version of SARS-COV-19 spike protein. The binding efficacy of <strong>TCA1</strong> with the molecular targers was compared with that of remdesivir (SARS-CoV-2). The molecular docking study was validated by molecular dynamics simulation study of Omicron version of SARS-COV-19 spike protein.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1330 ","pages":"Article 141356"},"PeriodicalIF":4.0,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143454378","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-21DOI: 10.1016/j.molstruc.2025.141825
Pratheeksha Rao, Sajan D. George
In this study, we report the results of a spectroscopic investigation of the interaction between cationic dye molecule, Rhodamine 6G (Rh6G), and graphene oxide (GO)-gold (Au) composite prepared in a two-step process. The graphene oxide is prepared via modified Hummer's method and followed by in-situ reduction of plasmonic particles is carried out to synthesize the composite materials. The formation of the composite is confirmed via Raman spectroscopy, UV–Vis absorption, and transmission electron microscopy studies. The GO-Au concentration-dependent UV–Vis absorption studies unambiguously illustrate the complex formation between GO-Au composite and Rhodamine 6 G dye with 4.44 × 10−4 ml/mg as the association constant. From the fluorescence emission analysis, an excellent concentration-dependent quenching efficiency of ∼94 % was observed for a concentration value of 96 µg/ml. However, analysis of the data reveals that the inner filter effect plays a critical role in experimentally observed quenching efficiency and the exclusion of the inner filter effect provides a realistic value of ∼86 % quenching efficiency when mixed with 96 µg/ml of GO-Au composite. Furthermore, the mechanism of quenching is found to be a result of both static as well as dynamic quenching occurring synergistically. The quencher concentration-dependent lifetime studies corroborate with the results obtained from the steady-state fluorescence studies. Such a 2D-plasmonic composite-dye mixture can find diverse applications in photonics, photocatalytic reactions, dye-removal, etc.
{"title":"Optical spectroscopic probing of the interaction of graphene oxide-Au composite and Rhodamine 6G","authors":"Pratheeksha Rao, Sajan D. George","doi":"10.1016/j.molstruc.2025.141825","DOIUrl":"10.1016/j.molstruc.2025.141825","url":null,"abstract":"<div><div>In this study, we report the results of a spectroscopic investigation of the interaction between cationic dye molecule, Rhodamine 6G (Rh6G), and graphene oxide (GO)-gold (Au) composite prepared in a two-step process. The graphene oxide is prepared via modified Hummer's method and followed by <em>in-situ</em> reduction of plasmonic particles is carried out to synthesize the composite materials. The formation of the composite is confirmed via Raman spectroscopy, UV–Vis absorption, and transmission electron microscopy studies. The GO-Au concentration-dependent UV–Vis absorption studies unambiguously illustrate the complex formation between GO-Au composite and Rhodamine 6 G dye with 4.44 × 10<sup>−4</sup> ml/mg as the association constant. From the fluorescence emission analysis, an excellent concentration-dependent quenching efficiency of ∼94 % was observed for a concentration value of 96 µg/ml. However, analysis of the data reveals that the inner filter effect plays a critical role in experimentally observed quenching efficiency and the exclusion of the inner filter effect provides a realistic value of ∼86 % quenching efficiency when mixed with 96 µg/ml of GO-Au composite. Furthermore, the mechanism of quenching is found to be a result of both static as well as dynamic quenching occurring synergistically. The quencher concentration-dependent lifetime studies corroborate with the results obtained from the steady-state fluorescence studies. Such a 2D-plasmonic composite-dye mixture can find diverse applications in photonics, photocatalytic reactions, dye-removal, etc.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141825"},"PeriodicalIF":4.0,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143507948","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-21DOI: 10.1016/j.molstruc.2025.141804
Raji Chorenjeth Radhakrishnan , Akhila Meppully James , Rohini Das K , Balendra , Jency Thomas
A new zinc sulphate based hybrid solid viz. [Zn(H2O)4(2-ampyz)2][Zn(H2O)6](SO4)2·2H2O, 1a was crystallized via layer diffusion method using 2-aminopyrazine (2-ampyz) as organic linker. Crystal structure analysis revealed that 1a consists of [Zn(H2O)4(2-ampyz)2]2+, [Zn(H2O)6]2+, (SO4)2- units and two lattice water molecules connected via hydrogen bonding to form a porous 3-D supramolecular network. Upon exposure to air and light, the white colored crystals of 1a transformed to black colored crystals of 1. Single crystal X-ray diffraction revealed that 1a and 1 were identical having a slight difference in their bond distances and bond angles. The powder X-ray diffraction data of 1a and 1 showed identical patterns having a small shift in the peak positions. Thermogravimetric analysis showed absorption of water molecules in 1. Additionally, the optical band gap energy of 1a was slightly lower than the corresponding band gap energy of 1. Further, 2-ampyz, 1a and 1 were found to exhibit blue fluorescence and the fluorescence was found to be pH sensitive. They also showed “On-Off” switching towards H2O2. The mechanism for pH sensitive fluorescence and its quenching was further investigated. The results demonstrate that 1a exhibited visible light induced water-vapochromic behavior and it could serve as an acid-base indicator analogous to methyl orange.
{"title":"Fluorescent zinc sulphate based hybrid solid exhibiting “Turn-off” switching towards H2O2","authors":"Raji Chorenjeth Radhakrishnan , Akhila Meppully James , Rohini Das K , Balendra , Jency Thomas","doi":"10.1016/j.molstruc.2025.141804","DOIUrl":"10.1016/j.molstruc.2025.141804","url":null,"abstract":"<div><div>A new zinc sulphate based hybrid solid <em>viz.</em> [Zn(H<sub>2</sub>O)<sub>4</sub>(2-<em>ampyz</em>)<sub>2</sub>][Zn(H<sub>2</sub>O)<sub>6</sub>](SO<sub>4</sub>)<sub>2</sub>·2H<sub>2</sub>O, <strong>1a</strong> was crystallized via layer diffusion method using 2-aminopyrazine (2-<em>ampyz</em>) as organic linker. Crystal structure analysis revealed that <strong>1a</strong> consists of [Zn(H<sub>2</sub>O)<sub>4</sub>(2-<em>ampyz</em>)<sub>2</sub>]<sup>2+</sup>, [Zn(H<sub>2</sub>O)<sub>6</sub>]<sup>2+</sup>, (SO<sub>4</sub>)<sup>2-</sup> units and two lattice water molecules connected via hydrogen bonding to form a porous 3-D supramolecular network. Upon exposure to air and light, the white colored crystals of <strong>1a</strong> transformed to black colored crystals of <strong>1</strong>. Single crystal X-ray diffraction revealed that <strong>1a</strong> and <strong>1</strong> were identical having a slight difference in their bond distances and bond angles. The powder X-ray diffraction data of <strong>1a</strong> and <strong>1</strong> showed identical patterns having a small shift in the peak positions. Thermogravimetric analysis showed absorption of water molecules in <strong>1</strong>. Additionally, the optical band gap energy of <strong>1a</strong> was slightly lower than the corresponding band gap energy of <strong>1</strong>. Further, 2-<em>ampyz</em>, <strong>1a</strong> and <strong>1</strong> were found to exhibit blue fluorescence and the fluorescence was found to be pH sensitive. They also showed “On-Off” switching towards H<sub>2</sub>O<sub>2</sub>. The mechanism for pH sensitive fluorescence and its quenching was further investigated. The results demonstrate that <strong>1a</strong> exhibited visible light induced water-vapochromic behavior and it could serve as an acid-base indicator analogous to methyl orange.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1334 ","pages":"Article 141804"},"PeriodicalIF":4.0,"publicationDate":"2025-02-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143529403","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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