This study introduces cost-effective and eco-friendly approach utilizing Camellia sinensis var. Assamica leaves for biogenic synthesis of NiFe2O4 magnetic nanoparticles. The synthesized nanoparticles underwent comprehensive characterization employing SEM-EDX, VSM, PXRD, XPS and TEM analyses to provide detailed insights into their properties. TEM investigations unveiled the formation of spherical NiFe2O4 magnetic nanoparticles, while VSM analysis revealed their ferromagnetic behavior. They demonstrate outstanding catalytic performance in the ipso-hydroxylation of arylboronic acids within very short amount of time without using any solvent/ base at room temperature. Remarkably, under base-free and mild reaction conditions, a diverse range of benzyl alcohols exhibited conversion to their corresponding aldehydes, showcasing the versatility and efficacy of as-synthesized nanoparticles. These nanoparticles could be readily separated using magnet and maintain their catalytic activity consistently for upto fifth run in both reactions, presenting significant economic advantages for potential industrial applications.
{"title":"Green synthesis of template-free NiFe2O4 nanoparticles: A promising sustainable catalyst for efficient benzaldehyde and phenolic motifs development","authors":"Tikendrajit Chetia, Jyotismita Bora, Mayuri Dutta, Bolin Chetia","doi":"10.1016/j.molstruc.2024.140766","DOIUrl":"10.1016/j.molstruc.2024.140766","url":null,"abstract":"<div><div>This study introduces cost-effective and eco-friendly approach utilizing <em>Camellia sinensis</em> var. Assamica leaves for biogenic synthesis of NiFe<sub>2</sub>O<sub>4</sub> magnetic nanoparticles. The synthesized nanoparticles underwent comprehensive characterization employing SEM-EDX, VSM, PXRD, XPS and TEM analyses to provide detailed insights into their properties. TEM investigations unveiled the formation of spherical NiFe<sub>2</sub>O<sub>4</sub> magnetic nanoparticles, while VSM analysis revealed their ferromagnetic behavior. They demonstrate outstanding catalytic performance in the <em>ipso</em>-hydroxylation of arylboronic acids within very short amount of time without using any solvent/ base at room temperature. Remarkably, under base-free and mild reaction conditions, a diverse range of benzyl alcohols exhibited conversion to their corresponding aldehydes, showcasing the versatility and efficacy of as-synthesized nanoparticles. These nanoparticles could be readily separated using magnet and maintain their catalytic activity consistently for upto fifth run in both reactions, presenting significant economic advantages for potential industrial applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140766"},"PeriodicalIF":4.0,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748195","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 : 2024-11-22DOI: 10.1016/j.molstruc.2024.140828
S. Archana , H. Shanavaz , M.K. Prashanth , K. Yogesh Kumar , V.S. Anusuya Devi , Fahd Alharethy , Byong-Hun Jeon , M.S. Raghu
The current study defines the ultrasound-assisted solvothermal synthesis of covalent organic frameworks (COFs) using a combination of 4,4′-diaminobiphenyl and trialdehyde (BDTA-COF). The X-ray diffraction (XRD) studies confirm the formation of COF, which aligns better with AA stacking than AB stacking. The morphology of the formed COFs is a flower-like structure. The Fourier transform infrared spectroscopic (FTIR) results show that imine linkages are forming and that the aldehayde and amine peaks are not present. The formed BDTA-COF was found to be mesoporous and exhibit 2.4 nm pore size with 472 m2g−1 surface area. BDTA-COF has been evaluated for the effective removal of Hg+ from an aqueous solution through adsorption. Maximum adsorption efficiency (99 %) was achieved by optimizing the parameters like selectivity of metal, concentration, pH, amount of adsorbent. The nitrogen atoms from the imine linkages and the oxygen atoms in BDTA-COF are the primary active sites for effective adsorption of Hg⁺. The adsorption kinetics control the chemisorption of Hg+ with the BDTA-COF's imine group since the results fit well with the pseudo-second-order model. Among the various isotherm models, the BDTA-COF/Hg+ system followed the Langmuir model and insists on the monolayer adsorption phenomena. After adsorption, the XRD shows a slight change in peak positions, and the SEM image indicates the deposition of micrometer-sized particles onto the BDTA-COF. After adsorption, FTIR and X-ray photoelectron spectroscopic (XPS) tests show the interaction of functional groups of BDTA-COF and Hg+. High surface area, covalency, porosity, ordered confinement, imine linkages and stability of COFs could be the reasons for good adsorption efficiency and need additional tuning for practical applications for adsorption removal of pollutants from water.
{"title":"Interweaving two dimensional mesoporous covalent organic frameworks for efficient removal of mercury from aqueous solution","authors":"S. Archana , H. Shanavaz , M.K. Prashanth , K. Yogesh Kumar , V.S. Anusuya Devi , Fahd Alharethy , Byong-Hun Jeon , M.S. Raghu","doi":"10.1016/j.molstruc.2024.140828","DOIUrl":"10.1016/j.molstruc.2024.140828","url":null,"abstract":"<div><div>The current study defines the ultrasound-assisted solvothermal synthesis of covalent organic frameworks (COFs) using a combination of 4,4′-diaminobiphenyl and trialdehyde (BDTA-COF). The X-ray diffraction (XRD) studies confirm the formation of COF, which aligns better with AA stacking than AB stacking. The morphology of the formed COFs is a flower-like structure. The Fourier transform infrared spectroscopic (FTIR) results show that imine linkages are forming and that the aldehayde and amine peaks are not present. The formed BDTA-COF was found to be mesoporous and exhibit 2.4 nm pore size with 472 m<sup>2</sup> <em>g</em><sup>−1</sup> surface area. BDTA-COF has been evaluated for the effective removal of Hg<sup>+</sup> from an aqueous solution through adsorption. Maximum adsorption efficiency (99 %) was achieved by optimizing the parameters like selectivity of metal, concentration, pH, amount of adsorbent. The nitrogen atoms from the imine linkages and the oxygen atoms in BDTA-COF are the primary active sites for effective adsorption of Hg⁺. The adsorption kinetics control the chemisorption of Hg<sup>+</sup> with the BDTA-COF's imine group since the results fit well with the pseudo-second-order model. Among the various isotherm models, the BDTA-COF/Hg<sup>+</sup> system followed the Langmuir model and insists on the monolayer adsorption phenomena. After adsorption, the XRD shows a slight change in peak positions, and the SEM image indicates the deposition of micrometer-sized particles onto the BDTA-COF. After adsorption, FTIR and X-ray photoelectron spectroscopic (XPS) tests show the interaction of functional groups of BDTA-COF and Hg<sup>+</sup>. High surface area, covalency, porosity, ordered confinement, imine linkages and stability of COFs could be the reasons for good adsorption efficiency and need additional tuning for practical applications for adsorption removal of pollutants from water.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140828"},"PeriodicalIF":4.0,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748025","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 : 2024-11-22DOI: 10.1016/j.molstruc.2024.140837
Dang Thanh Cong Minh , Nguyen Thanh Hoai Nam , Dang Huynh Minh Tam , Ly Tan Nhiem , Tong Thanh Danh , Nguyen Huu Hieu
In this study, silver-doped selenium nanoparticles (Ag/SeNPs) were synthesized using Muntingia calabura leaves extract. The extract components, such as flavonoids and polyphenols, acted as both reducing and stabilizing agents and were quantified to confirm their presence. The properties of Ag/SeNPs were examined using advanced analytical techniques such as Fourier transform infrared spectroscopy (FTIR), dynamic light scattering (DLS), field-emission scanning electron microscopy (FE-SEM), zeta potential measurement, X-ray diffraction (XRD), scanning electron microscopy (SEM), and energy-dispersive X-ray spectroscopy (EDS). The antibacterial activity of the Ag/SeNPs was tested against Escherichia coli and Staphylococcus aureus, which show good antibacterial ability with inhibition zone diameters of 9.1 and 11.7 mm, respectively. Moreover, Ag/SeNPs also demonstrate superior antifungal capability against Fusarium oxysporum compared to SeNPs. The results indicate that Ag/SeNPs were synthesized using the green method demonstrate significant potential for medical applications.
{"title":"Green synthesis of silver-doped selenium nanoparticles using Muntingia calabura leaves extract for bioactivity applications","authors":"Dang Thanh Cong Minh , Nguyen Thanh Hoai Nam , Dang Huynh Minh Tam , Ly Tan Nhiem , Tong Thanh Danh , Nguyen Huu Hieu","doi":"10.1016/j.molstruc.2024.140837","DOIUrl":"10.1016/j.molstruc.2024.140837","url":null,"abstract":"<div><div>In this study, silver-doped selenium nanoparticles (Ag/SeNPs) were synthesized using <em>Muntingia calabura</em> leaves extract. The extract components, such as flavonoids and polyphenols, acted as both reducing and stabilizing agents and were quantified to confirm their presence. The properties of Ag/SeNPs were examined using advanced analytical techniques such as Fourier transform infrared spectroscopy (FTIR), dynamic light scattering (DLS), field-emission scanning electron microscopy (FE-SEM), zeta potential measurement, X-ray diffraction (XRD), scanning electron microscopy (SEM), and energy-dispersive X-ray spectroscopy (EDS). The antibacterial activity of the Ag/SeNPs was tested against <em>Escherichia coli</em> and <em>Staphylococcus aureus</em>, which show good antibacterial ability with inhibition zone diameters of 9.1 and 11.7 mm, respectively. Moreover, Ag/SeNPs also demonstrate superior antifungal capability against <em>Fusarium oxysporum</em> compared to SeNPs. The results indicate that Ag/SeNPs were synthesized using the green method demonstrate significant potential for medical applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140837"},"PeriodicalIF":4.0,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748117","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 : 2024-11-22DOI: 10.1016/j.molstruc.2024.140835
Lu Tang , Zhiying Wu , Rong Zeng , Qiaona Zhang , Qi Wang , Tangxin Xiao
The development of supramolecular light-harvesting systems (LHS) in aqueous media, by mimicking the sequential energy transfer observed in natural photosynthesis, is significant. In this study, we designed and synthesized a neutral bola-type amphiphile, denoted as M, which comprises a cyanostilbene (CS) core flanked by oligoethylene glycol (OEG) chains. The hydrophobic CS group serves as the AIE fluorophore, while the flexible, hydrophilic OEG chains impart amphiphilicity to M, enabling the formation of highly emissive nanoparticles in aqueous environments based on nanoarchitectonics. By co-assembling two types of dyes as energy acceptors, we constructed an LHS that efficiently funnels excitation energy from the nanoparticles to the final acceptor (RH6G) via the relay acceptor (SR101). This LHS exemplifies a straightforward construction strategy, exhibits excellent water solubility, and demonstrates eco-friendliness, thereby offering a promising approach for the development of next-generation luminescent materials.
{"title":"An aqueous light-harvesting system with two-step sequential energy transfer based on the self-assembled nanoarchitectonics of a neutral AIE amphiphile","authors":"Lu Tang , Zhiying Wu , Rong Zeng , Qiaona Zhang , Qi Wang , Tangxin Xiao","doi":"10.1016/j.molstruc.2024.140835","DOIUrl":"10.1016/j.molstruc.2024.140835","url":null,"abstract":"<div><div>The development of supramolecular light-harvesting systems (LHS) in aqueous media, by mimicking the sequential energy transfer observed in natural photosynthesis, is significant. In this study, we designed and synthesized a neutral bola-type amphiphile, denoted as <strong>M</strong>, which comprises a cyanostilbene (CS) core flanked by oligoethylene glycol (OEG) chains. The hydrophobic CS group serves as the AIE fluorophore, while the flexible, hydrophilic OEG chains impart amphiphilicity to <strong>M</strong>, enabling the formation of highly emissive nanoparticles in aqueous environments based on nanoarchitectonics. By co-assembling two types of dyes as energy acceptors, we constructed an LHS that efficiently funnels excitation energy from the nanoparticles to the final acceptor (<strong>RH6G</strong>) via the relay acceptor (<strong>SR101</strong>). This LHS exemplifies a straightforward construction strategy, exhibits excellent water solubility, and demonstrates eco-friendliness, thereby offering a promising approach for the development of next-generation luminescent materials.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140835"},"PeriodicalIF":4.0,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720860","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 synthesis of a series of novel phenoxy(phenyl)-1H-benzo[d]imidazoles by oxidative cyclization of phenoxybenzaldehyde and diamine in the presence of ruthenium(II)-catalysts is described. The transformation using a catalytic amount of [RuCl2(p-cymene)]2 was found to be highly efficient as the reaction selectively produces monoarylated benzimidazoles in excellent yields (up to 92 %). This result signify high efficacy of the catalyst for the selective synthesis of phenoxy(phenyl)-1H-benzo[d]imidazoles (monoarylated benzimidazole-containing diphenyl ether scaffolds). The use of other ruthenium catalyst viz. N^O chelate ruthenium(II)-complex gave monoaryled benzimidazole and 1,2-diarylbenzimidazole as the major and minor products, respectively. On the other hand, the reaction carry out using excess MgSO4/TFA produced mono- and 1, 2-diarylbenzimidazole derivative in almost equal amount or diarylated compounds as the major product. Electron withdrawing substituent in the diphenyl ether ring gave higher yields then electron donating substituents. Theoretical study such as structure optimization, HUMO-LUMO, hardness, softness and electronegativity determination of 2-arylbenzimidazole derivatives have been carried out in DFT/B3LYP/6–311++G(d,p) quantum chemical method and basis set using the Gaussian 09 W-Gaussian-View 5.0.9 package program. The synthesized compounds were characterized using FTIR, NMR and mass spectral data. The crystal structure of a precursor compound, 2-(2, 4-difluorophenoxy)benzaldehyde, has been determined by a single X-ray crystallography.
{"title":"Ruthenium-catalyzed synthesis of novel phenoxy(phenyl)-1H-benzo[d]imidazoles: Spectral characterization and DFT studies","authors":"Ramila Goankar , Keisham Sarjit Singh , Ealumalai Vadivel , Sunder Dhuri , Narsinh Thakur","doi":"10.1016/j.molstruc.2024.140834","DOIUrl":"10.1016/j.molstruc.2024.140834","url":null,"abstract":"<div><div>The synthesis of a series of novel phenoxy(phenyl)-1H-benzo[d]imidazoles by oxidative cyclization of phenoxybenzaldehyde and diamine in the presence of ruthenium(II)-catalysts is described<sub>.</sub> The transformation using a catalytic amount of [RuCl<sub>2</sub>(<em>p</em>-cymene)]<sub>2</sub> was found to be highly efficient as the reaction selectively produces monoarylated benzimidazoles in excellent yields (up to 92 %). This result signify high efficacy of the catalyst for the selective synthesis of phenoxy(phenyl)-1H-benzo[d]imidazoles (monoarylated benzimidazole-containing diphenyl ether scaffolds). The use of other ruthenium catalyst <em>viz</em>. N^O chelate ruthenium(II)-complex gave monoaryled benzimidazole and 1,2-diarylbenzimidazole as the major and minor products, respectively. On the other hand, the reaction carry out using excess MgSO<sub>4</sub>/TFA produced mono- and 1, 2-diarylbenzimidazole derivative in almost equal amount or diarylated compounds as the major product. Electron withdrawing substituent in the diphenyl ether ring gave higher yields then electron donating substituents. Theoretical study such as structure optimization, HUMO-LUMO, hardness, softness and electronegativity determination of 2-arylbenzimidazole derivatives have been carried out in DFT/B3LYP/6–311<sup>++</sup>G(d,p) quantum chemical method and basis set using the Gaussian 09 W-Gaussian-View 5.0.9 package program. The synthesized compounds were characterized using FTIR, NMR and mass spectral data. The crystal structure of a precursor compound, 2-(2, 4-difluorophenoxy)benzaldehyde, has been determined by a single X-ray crystallography.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140834"},"PeriodicalIF":4.0,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748106","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 : 2024-11-22DOI: 10.1016/j.molstruc.2024.140794
Jing Hu, Shaogui Wu
Herein, we report a sustainable and eco-friendly synthesis of green fluorescent carbon dots (G-CDs) from crown daisy, a common vegetable, and o-phenylenediamine via a hydrothermal method. The synthesized G-CDs were comprehensively characterized using various spectroscopic techniques, revealing a maximum excitation wavelength of 436 nm and emission at 539 nm with a quantum yield of up to 14.5 % in ethanol. The optical properties was systematically investigated, demonstrating the excellent salt tolerance, pH stability, and photostability of the G-CDs. Notably, the G-CDs exhibited excitation-independent emissions behavior, indicating a single type of fluorescent emission center. The practical application of G-CDs as anti-counterfeiting ink was demonstrated by generating a clear QR code pattern under UV illumination, showcasing their potential for information encryption and anti-counterfeiting applications. This work not only provides a sustainable and cost-effective approach for G-CD synthesis but also highlights their promising prospects in optical anti-counterfeiting and information encryption domains.
{"title":"Green and sustainable synthesis of fluorescent carbon dots from crown daisy for information encryption application","authors":"Jing Hu, Shaogui Wu","doi":"10.1016/j.molstruc.2024.140794","DOIUrl":"10.1016/j.molstruc.2024.140794","url":null,"abstract":"<div><div>Herein, we report a sustainable and eco-friendly synthesis of green fluorescent carbon dots (G-CDs) from crown daisy, a common vegetable, and o-phenylenediamine via a hydrothermal method. The synthesized G-CDs were comprehensively characterized using various spectroscopic techniques, revealing a maximum excitation wavelength of 436 nm and emission at 539 nm with a quantum yield of up to 14.5 % in ethanol. The optical properties was systematically investigated, demonstrating the excellent salt tolerance, pH stability, and photostability of the G-CDs. Notably, the G-CDs exhibited excitation-independent emissions behavior, indicating a single type of fluorescent emission center. The practical application of G-CDs as anti-counterfeiting ink was demonstrated by generating a clear QR code pattern under UV illumination, showcasing their potential for information encryption and anti-counterfeiting applications. This work not only provides a sustainable and cost-effective approach for G-CD synthesis but also highlights their promising prospects in optical anti-counterfeiting and information encryption domains.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140794"},"PeriodicalIF":4.0,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748204","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 : 2024-11-22DOI: 10.1016/j.molstruc.2024.140802
Asma Mukhtar , Ali Iftikhar , Maria Maqbool , Amir Faisal , Khurshid Ayub , Sammer Yousuf , Muhammad Saeed
A simple one-pot reaction was employed for the synthesis of 2-aroylbenzo[b]thiophene derivatives by reacting 2-mercaptobenzoic acid with substituted bromomethyl aryl ketones in the presence of triethylamine and DMF in significant yield and purity. The structure of the product was elucidated through spectroscopic data and confirmed through single crystal X-ray diffraction data. The benzo[b]thiophene ring was found to be nearly coplanar with the adjacent carbonyl group and conformationally stabilized by intramolecular hydrogen bonding. The key intramolecular cyclization takes place via an in-situ generated enol, which is most likely formed and reacts at the carboxylic group mediated by the conjugate acid, triethylammonium bromide. Density functional theory (DFT) was employed to investigate the energy profile of the reaction at the B3LYP/6–31G(d,p) level. Finally, all the synthesized 2-aroylbenzo[b]thiophene-3-ols were screened in vitro against HCT116 (colorectal) and MCF-7 (breast) cancer cell lines at 25 μM and 50 μM treatments, indicating the antiproliferative potential of several derivatives.
{"title":"Synthesis, mechanistic insights, and anticancer evaluation of novel 2-aroylbenzo[b]thiophen-3-ols: A DFT and Hirshfeld surface analysis","authors":"Asma Mukhtar , Ali Iftikhar , Maria Maqbool , Amir Faisal , Khurshid Ayub , Sammer Yousuf , Muhammad Saeed","doi":"10.1016/j.molstruc.2024.140802","DOIUrl":"10.1016/j.molstruc.2024.140802","url":null,"abstract":"<div><div>A simple one-pot reaction was employed for the synthesis of 2-aroylbenzo[<em>b</em>]thiophene derivatives by reacting 2-mercaptobenzoic acid with substituted bromomethyl aryl ketones in the presence of triethylamine and DMF in significant yield and purity. The structure of the product was elucidated through spectroscopic data and confirmed through single crystal X-ray diffraction data. The benzo[<em>b</em>]thiophene ring was found to be nearly coplanar with the adjacent carbonyl group and conformationally stabilized by intramolecular hydrogen bonding. The key intramolecular cyclization takes place via an <em>in-situ</em> generated enol, which is most likely formed and reacts at the carboxylic group mediated by the conjugate acid, triethylammonium bromide. Density functional theory (DFT) was employed to investigate the energy profile of the reaction at the B3LYP/6–31G(d,p) level. Finally, all the synthesized 2-aroylbenzo[<em>b</em>]thiophene-3-ols were screened <em>in vitro</em> against HCT116 (colorectal) and MCF-7 (breast) cancer cell lines at 25 μM and 50 μM treatments, indicating the antiproliferative potential of several derivatives.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140802"},"PeriodicalIF":4.0,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748263","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 : 2024-11-22DOI: 10.1016/j.molstruc.2024.140839
Shuyin Lv , Wenkai Zhang , Qianyun Liu , Datai Liu , Xianchao Du , Xiang Liu , Xinfeng Cheng , Xiaojing Xing , Huifang Su , Dongfang Qiu
Understanding structure-property relationships is crucial for developing materials with a high fluorescence quantum yield (ΦF) and optimizing their performance. In this study, three fluorenone-carbazole-based molecules (FO-Cz1, FO-Cz2, and FO-Cz3) were synthesized, which have similar structures but varying substituent groups (carbazole, 3,6-di‑tert‑butyl‑9H-carbazole, and 3,6-diphenyl-9H-carbazole). The different substituent groups significantly changed the optical properties of the luminogens. The experimental results confirmed that FO-Cz1, FO-Cz2, and FO-Cz3 were AIEgens, and the introduction of a phenyl group gave FO-Cz3 strong αAIE(I/I0) and greater solid fluorescence quantum yields than FO-Cz1 and FO-Cz2. Analysis of photophysical properties, theoretical calculations, and X-ray crystallography revealed that the emission properties of FO-Cz1, FO-Cz2, and FO-Cz3 were influenced by the use of flexible substituent groups. The substituent groups avoided π-π stacking, reduced non-radiative transitions, and enhanced fluorescence in the aggregated state. Substituent groups on the benzene ring gave FO-Cz3 a tightly-packed structure and strong emission. It was used for cancer cell imaging and LED devices, in which FO-Cz3 exhibited high photostability and biocompatibility, making it a superior photosensitizer for bioimaging and applications in OLED devices. This research sheds light on the AIE behaviors of fluorenone complexes and offers valuable insights for the development of organic luminescent materials.
{"title":"Substituent groups effects on AIEgens of fluorenone derivatives: Optical properties, bioimaging, and LED devices","authors":"Shuyin Lv , Wenkai Zhang , Qianyun Liu , Datai Liu , Xianchao Du , Xiang Liu , Xinfeng Cheng , Xiaojing Xing , Huifang Su , Dongfang Qiu","doi":"10.1016/j.molstruc.2024.140839","DOIUrl":"10.1016/j.molstruc.2024.140839","url":null,"abstract":"<div><div>Understanding structure-property relationships is crucial for developing materials with a high fluorescence quantum yield (<em>Φ<sub>F</sub></em>) and optimizing their performance. In this study, three fluorenone-carbazole-based molecules (<strong>FO-Cz1, FO-Cz2</strong>, and <strong>FO-Cz3</strong>) were synthesized, which have similar structures but varying substituent groups (carbazole, 3,6-di‑<em>tert</em>‑butyl‑9<em>H</em>-carbazole, and 3,6-diphenyl-9<em>H</em>-carbazole). The different substituent groups significantly changed the optical properties of the luminogens. The experimental results confirmed that <strong>FO-Cz1, FO-Cz2</strong>, and <strong>FO-Cz3</strong> were AIEgens, and the introduction of a phenyl group gave <strong>FO-Cz3</strong> strong α<sub>AIE</sub> <em>(I/I<sub>0</sub></em>) and greater solid fluorescence quantum yields than <strong>FO-Cz1</strong> and <strong>FO-Cz2</strong>. Analysis of photophysical properties, theoretical calculations, and X-ray crystallography revealed that the emission properties of <strong>FO-Cz1, FO-Cz2</strong>, and <strong>FO-Cz3</strong> were influenced by the use of flexible substituent groups. The substituent groups avoided π-π stacking, reduced non-radiative transitions, and enhanced fluorescence in the aggregated state. Substituent groups on the benzene ring gave <strong>FO-Cz3</strong> a tightly-packed structure and strong emission. It was used for cancer cell imaging and LED devices, in which <strong>FO-Cz3</strong> exhibited high photostability and biocompatibility, making it a superior photosensitizer for bioimaging and applications in OLED devices. This research sheds light on the AIE behaviors of fluorenone complexes and offers valuable insights for the development of organic luminescent materials.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140839"},"PeriodicalIF":4.0,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748266","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 : 2024-11-22DOI: 10.1016/j.molstruc.2024.140825
Dileep M S , Suresh Kumar H. M , Prashanth G K , Yashwanth H J , Madhukara Naik M , Jagadeesh M R , Srilatha Rao , Manoj Gadewar , H.S. Lalithamba , N.P. Bhagya
Single crystals of Sr²⁺ ions codoped bisthiourea-urea (SBTU) were grown using the method of slow evaporation. Single crystal X-ray diffraction (XRD) analysis revealed that the crystals exhibit orthorhombic structure with centro-symmetric characteristics. Powder XRD analysis shows a decrease in crystallite size after the addition of dopant. The concentration of strontium dopant and the percentage of elements present in the crystal was inveterated by CHNS analysis, SEM micrographs and ICP-OES analysis. Crystals show the thermal stability up to the temperature of 171 °C. UV–visible spectroscopy revealed the crystals are transparent across the UV, visible, and NIR regions, with an optical cutoff at 332 nm. Gamma radiation was irradiated to check the stability of the crystal in a radiation environment with different doses of 1 Mrad, 3 Mrad, and 5 Mrad. Dielectric studies show an increase in dielectric constant and AC conductivity after irradiation and also with increase in irradiation doses. Optical absorbance property also increases after irradiation. LDT study revealed an increase in the stability after gamma irradiation.
{"title":"Structural, dielectric and LDT response of Sr2+ ions codoped bisthiourea-urea mixed crystals upon gamma irradiation","authors":"Dileep M S , Suresh Kumar H. M , Prashanth G K , Yashwanth H J , Madhukara Naik M , Jagadeesh M R , Srilatha Rao , Manoj Gadewar , H.S. Lalithamba , N.P. Bhagya","doi":"10.1016/j.molstruc.2024.140825","DOIUrl":"10.1016/j.molstruc.2024.140825","url":null,"abstract":"<div><div>Single crystals of Sr²⁺ ions codoped bisthiourea-urea (SBTU) were grown using the method of slow evaporation. Single crystal X-ray diffraction (XRD) analysis revealed that the crystals exhibit orthorhombic structure with centro-symmetric characteristics. Powder XRD analysis shows a decrease in crystallite size after the addition of dopant. The concentration of strontium dopant and the percentage of elements present in the crystal was inveterated by CHNS analysis, SEM micrographs and ICP-OES analysis. Crystals show the thermal stability up to the temperature of 171 °C. UV–visible spectroscopy revealed the crystals are transparent across the UV, visible, and NIR regions, with an optical cutoff at 332 nm. Gamma radiation was irradiated to check the stability of the crystal in a radiation environment with different doses of 1 Mrad, 3 Mrad, and 5 Mrad. Dielectric studies show an increase in dielectric constant and AC conductivity after irradiation and also with increase in irradiation doses. Optical absorbance property also increases after irradiation. LDT study revealed an increase in the stability after gamma irradiation.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140825"},"PeriodicalIF":4.0,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720947","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 : 2024-11-22DOI: 10.1016/j.molstruc.2024.140753
David Gallardo-Rosas , Luis D. Rosales-Vázquez , José M. Guevara-Vela , César I. Sandoval-Chávez , Alejandro Dorazco-González , Tomás Rocha-Rinza , José G. López-Cortés , M. Carmen Ortega-Alfaro
We describe the design, synthesis and studies of a new Fe(III)-selective fluorescent chemosensor in aqueous media based on a 4H-quinolizin-4-one (4b). This chemosensor exhibits high sensitivity and selectivity for the detection of Fe(III) in aqueous mixtures in the micromolar concentration range as well as in the presence of other common interfering metal ions, making it a promising tool for the detection of Fe(III) with a limit of detection (LOD) of 13.15 μM in binary solvents DMSO/water, 1:1. Furthermore, this chemoreceptor exhibits a linear and stable fluorescent response over a range of 0 to 12 μM of Fe(III), with high affinity (3.13 × 106 M-2), which allows the quantitative determination of this metal ion. These results allow to envisage potential applications for the detection of Fe(III) in the diagnosis various of ferric-related diseases.
{"title":"Synthesis of a new water-soluble highly Fe(III)-selective fluorescent chemosensor based on 4H-quinolizin-4-one","authors":"David Gallardo-Rosas , Luis D. Rosales-Vázquez , José M. Guevara-Vela , César I. Sandoval-Chávez , Alejandro Dorazco-González , Tomás Rocha-Rinza , José G. López-Cortés , M. Carmen Ortega-Alfaro","doi":"10.1016/j.molstruc.2024.140753","DOIUrl":"10.1016/j.molstruc.2024.140753","url":null,"abstract":"<div><div>We describe the design, synthesis and studies of a new Fe(III)-selective fluorescent chemosensor in aqueous media based on a 4<em>H</em>-quinolizin-4-one (<strong>4b</strong>). This chemosensor exhibits high sensitivity and selectivity for the detection of Fe(III) in aqueous mixtures in the micromolar concentration range as well as in the presence of other common interfering metal ions, making it a promising tool for the detection of Fe(III) with a limit of detection (LOD) of 13.15 μM in binary solvents DMSO/water, 1:1. Furthermore, this chemoreceptor exhibits a linear and stable fluorescent response over a range of 0 to 12 μM of Fe(III), with high affinity (3.13 × 10<sup>6</sup> M<sup>-2</sup>), which allows the quantitative determination of this metal ion. These results allow to envisage potential applications for the detection of Fe(III) in the diagnosis various of ferric-related diseases.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140753"},"PeriodicalIF":4.0,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757521","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}
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