Pub Date : 2025-02-19DOI: 10.1016/j.rechem.2025.102136
Mahmoud N. EL-Haddad, A.S. Fouda
The impact of Xanthium spinosum (Xs) extract on the dissolution of aluminium (Al) in hydrochloric acid (HCl) solution was assessed through various methods, including gravimetric (GM) analysis, potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), and electrochemical frequency modulation spectroscopy (EFM). The surface morphology of the corroded Al was analyzed using atomic force microscopy (AFM) and X-ray photoelectron spectroscopy (XPS). Gravimetric measurements indicated that a concentration of 300 ppm of Xs at 298 K resulted in an inhibition efficiency of 93.1 %. The adsorption of Xs onto Al conformed to the Langmuir isotherm model, while PDP analysis classified Xs as a mixed-type inhibitor. EIS data displayed a capacitive loop at high frequencies and an inductive loop at low frequencies. The reliability of EFM data was supported by CF2 and CF3 values. The inhibition mechanism was clarified through experimental findings, along with AFM and XPS analyses, confirming Xs as an effective and environmentally friendly corrosion inhibitor.
{"title":"Investigating Xanthium spinosum extract as an eco-friendly corrosion inhibitor for Aluminium in acidic environments: A green approach to metal protection","authors":"Mahmoud N. EL-Haddad, A.S. Fouda","doi":"10.1016/j.rechem.2025.102136","DOIUrl":"10.1016/j.rechem.2025.102136","url":null,"abstract":"<div><div>The impact of <em>Xanthium spinosum</em> (Xs) extract on the dissolution of aluminium (Al) in hydrochloric acid (HCl) solution was assessed through various methods, including gravimetric (GM) analysis, potentiodynamic polarization (PDP), electrochemical impedance spectroscopy (EIS), and electrochemical frequency modulation spectroscopy (EFM). The surface morphology of the corroded Al was analyzed using atomic force microscopy (AFM) and X-ray photoelectron spectroscopy (XPS). Gravimetric measurements indicated that a concentration of 300 ppm of Xs at 298 K resulted in an inhibition efficiency of 93.1 %. The adsorption of Xs onto Al conformed to the Langmuir isotherm model, while PDP analysis classified Xs as a mixed-type inhibitor. EIS data displayed a capacitive loop at high frequencies and an inductive loop at low frequencies. The reliability of EFM data was supported by CF<sup>2</sup> and CF<sup>3</sup> values. The inhibition mechanism was clarified through experimental findings, along with AFM and XPS analyses, confirming Xs as an effective and environmentally friendly corrosion inhibitor.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102136"},"PeriodicalIF":2.5,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143464871","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-19DOI: 10.1016/j.rechem.2025.102129
Aqilah A. Hakami , Salsabeel Al-Sodies , Hajar S. Alorfi , Abrar S. Alnafisah , Mahmoud A. Hussein
A series of novel pyrazole-based polyazomethines incorporating different heteroaromatic moieties was synthesized via the polycondensation of diaminopyrazole with terephthalaldehyde, 10-octylphenothiazine-3,7-dicarbaldehyde, and 9-hexylcarbazole-3,6-dicarbaldehyde. The polymers were characterized using FT-IR, XRD, SEM, GPC, and TGA/DTG techniques. FT-IR spectroscopy confirmed successful polymerization in the presence of imine linkages. XRD revealed the crystalline nature of the polymers, whereas SEM showed distinct morphological differences between PAT and PPTz-C8. GPC analysis indicated molecular weights ranging from 27,800 Da to 55,800 Da, with PPTz-C8 exhibiting the highest molecular weight and viscosity. TGA/DTG demonstrated the thermal stability of the polymers, with PCz-C6 exhibiting the highest thermal stability. The antimicrobial activities of the polymers were evaluated against gram-negative and gram-positive bacteria as well as against fungi. PPTz-C8 and PCz-C6 displayed the most potent antibacterial activity against E. coli. The anticancer activity of the polymers was assessed against human colorectal cancer (HCT116) cells, with the monomer and PAT exhibiting the highest potency. The incorporation of different heteroaromatic moieties significantly influenced the properties and biological activities of polyazomethines, making them promising candidates for various applications in materials science and medicinal chemistry.
{"title":"Novel branched Heteroaromatic Pyrazole-based Polyazomethines as anticancer agents","authors":"Aqilah A. Hakami , Salsabeel Al-Sodies , Hajar S. Alorfi , Abrar S. Alnafisah , Mahmoud A. Hussein","doi":"10.1016/j.rechem.2025.102129","DOIUrl":"10.1016/j.rechem.2025.102129","url":null,"abstract":"<div><div>A series of novel pyrazole-based polyazomethines incorporating different heteroaromatic moieties was synthesized via the polycondensation of diaminopyrazole with terephthalaldehyde, 10-octylphenothiazine-3,7-dicarbaldehyde, and 9-hexylcarbazole-3,6-dicarbaldehyde. The polymers were characterized using FT-IR, XRD, SEM, GPC, and TGA/DTG techniques. FT-IR spectroscopy confirmed successful polymerization in the presence of imine linkages. XRD revealed the crystalline nature of the polymers, whereas SEM showed distinct morphological differences between <strong>PAT</strong> and <strong>PPTz-C8</strong>. GPC analysis indicated molecular weights ranging from 27,800 Da to 55,800 Da, with <strong>PPTz-C8</strong> exhibiting the highest molecular weight and viscosity. TGA/DTG demonstrated the thermal stability of the polymers, with <strong>PCz-C6</strong> exhibiting the highest thermal stability. The antimicrobial activities of the polymers were evaluated against gram-negative and gram-positive bacteria as well as against fungi. <strong>PPTz-C8</strong> and <strong>PCz-C6</strong> displayed the most potent antibacterial activity against <em>E. coli</em>. The anticancer activity of the polymers was assessed against human colorectal cancer (HCT116) cells, with the monomer and <strong>PAT</strong> exhibiting the highest potency. The incorporation of different heteroaromatic moieties significantly influenced the properties and biological activities of polyazomethines, making them promising candidates for various applications in materials science and medicinal chemistry.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102129"},"PeriodicalIF":2.5,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143464872","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Metal-organic frameworks (MOFs) are highly effective materials for mitigating microplastic (MP) pollution in aquatic environments, owing to their exceptional porosity, large surface area, and selective affinity for pollutants. This study evaluates the performance of MOFs in MP removal by analyzing findings from over 65 studies, with a detailed focus on 20 key papers. Approximately 32 % of the studies investigated polystyrene (PS) MPs, and a similar percentage examined MP concentrations ranging from 10 to 1000 mg/L. Notably, 47 % of the studies reported that contact times exceeding 200 min significantly enhanced MP removal, while 36 % indicated optimal removal efficiencies at pH levels between 3 and 6. Furthermore, smaller MPs (<1 μm) had higher removal efficiency due to increased surface interactions. Among MOFs, ZIF-67 achieved a 92.1 % removal efficiency for micrometer-sized PS MPs, while PSF/MIL-100(Fe) demonstrated a 98 % removal efficiency even after six reuse cycles. Cr-MOF had a remarkable adsorption capacity of 665 mg/g for PS MPs. Adsorption behaviors predominantly followed pseudo-first-order kinetics and Freundlich isotherms. Mechanistic analyses identified electrostatic attraction, π-π interactions, and acid-base interactions as the primary adsorption pathways of MPs onto MOFs. This study highlights the high efficiency and reusability of MOFs in microplastic removal. Future research should focus on scaling up MOF applications, optimizing synthesis methods to increase efficiency and reduce cost, and addressing the potential environmental impacts of large-scale MOF deployment.
{"title":"Advances in metal-organic frameworks for microplastic removal from aquatic environments: Mechanisms and performance insights","authors":"Fateme Barari , Mohaddeseh Eydi Gabrabad , Ziaeddin Bonyadi , Bahman Ramavandi","doi":"10.1016/j.rechem.2025.102132","DOIUrl":"10.1016/j.rechem.2025.102132","url":null,"abstract":"<div><div>Metal-organic frameworks (MOFs) are highly effective materials for mitigating microplastic (MP) pollution in aquatic environments, owing to their exceptional porosity, large surface area, and selective affinity for pollutants. This study evaluates the performance of MOFs in MP removal by analyzing findings from over 65 studies, with a detailed focus on 20 key papers. Approximately 32 % of the studies investigated polystyrene (PS) MPs, and a similar percentage examined MP concentrations ranging from 10 to 1000 mg/L. Notably, 47 % of the studies reported that contact times exceeding 200 min significantly enhanced MP removal, while 36 % indicated optimal removal efficiencies at pH levels between 3 and 6. Furthermore, smaller MPs (<1 μm) had higher removal efficiency due to increased surface interactions. Among MOFs, ZIF-67 achieved a 92.1 % removal efficiency for micrometer-sized PS MPs, while PSF/MIL-100(Fe) demonstrated a 98 % removal efficiency even after six reuse cycles. Cr-MOF had a remarkable adsorption capacity of 665 mg/g for PS MPs. Adsorption behaviors predominantly followed pseudo-first-order kinetics and Freundlich isotherms. Mechanistic analyses identified electrostatic attraction, π-π interactions, and acid-base interactions as the primary adsorption pathways of MPs onto MOFs. This study highlights the high efficiency and reusability of MOFs in microplastic removal. Future research should focus on scaling up MOF applications, optimizing synthesis methods to increase efficiency and reduce cost, and addressing the potential environmental impacts of large-scale MOF deployment.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102132"},"PeriodicalIF":2.5,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143454440","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-17DOI: 10.1016/j.rechem.2025.102104
Petr Vaňura , Pavel Selucký
Stability constants of the complexes of some commercially available ligands, containing two or three oxyamide groups in nitrobenzene have been determined from the extraction data. The systems aqueous solution of sodium or lithium picrates – nitrobenzene solution of the ligand and aqueous solution of nitrate of univalent cation – equimolar mixture of ligand and sodium dicarbollylcobaltate in nitrobenzene were used. We found that the stability constants generally increase with the decreasing ionic diameter of the respective cation. The stability constants of lithium with Lithium Ionophore VIII and Sodium ionophore I are higher than that with any other ligands known.
{"title":"Solvent extraction of some univalent cations into nitrobenzene solution of dicarbollylcobaltate and extractants containing two or three oxyamide groups","authors":"Petr Vaňura , Pavel Selucký","doi":"10.1016/j.rechem.2025.102104","DOIUrl":"10.1016/j.rechem.2025.102104","url":null,"abstract":"<div><div>Stability constants of the complexes of some commercially available ligands, containing two or three oxyamide groups in nitrobenzene have been determined from the extraction data. The systems aqueous solution of sodium or lithium picrates – nitrobenzene solution of the ligand and aqueous solution of nitrate of univalent cation – equimolar mixture of ligand and sodium dicarbollylcobaltate in nitrobenzene were used. We found that the stability constants generally increase with the decreasing ionic diameter of the respective cation. The stability constants of lithium with Lithium Ionophore VIII and Sodium ionophore I are higher than that with any other ligands known.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102104"},"PeriodicalIF":2.5,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143445370","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-17DOI: 10.1016/j.rechem.2025.102126
M.A. Gabal , D.S. Alosaimi , Y.M. Al Angari , A. Awad , A.A. Al-Juaid , W. Shirbeeny , Abdu Saeed
A comparative study for elaborating structural, magnetic, and electrical characteristics of solid solutions LaFe1-yAyO3 (y = 0.0 to 0.5 and A is either Cr+3 or Al+3) prepared via sucrose sol-gel auto-combustion route. The structure of the samples was studied using X-ray diffraction (XRD), which proved the orthorhombic perovskite structure formation of all samples except for the sample with an Al-content of 0.5. The estimated crystallite sizes, as well as lattice parameters, showed a steady decline as substitution increased, owing to their ionic radii. FT-IR indicated a noticeable shift in the band centers of octahedral sites in the Al-substituted system with successive substitution. TEM exhibited agglomerated sphere-like. The Al-substituted system indicated both antiferromagnetic and ferromagnetic in contrast to the Cr-substituted system, which indicated only anti-ferromagnetic ordering. The obvious increase in the magnetization with successive substitution was discussed in relation to the obtained crystallite sizes. AC-conductivity measurements indicated semi-conducting behavior with increasing conductivity by increasing substitution ratio, especially with chromium-substituted samples. The formed Al2O3 secondary phase for the sample with the Al-content of 0.5 indicated an obvious reduction in its estimated electromagnetic properties.
{"title":"Sucrose auto-combustion synthesis of Al3+ and Cr3+ substituted LaFeO3 ceramic perovskite: Structural, magnetic, and electrical characterizations","authors":"M.A. Gabal , D.S. Alosaimi , Y.M. Al Angari , A. Awad , A.A. Al-Juaid , W. Shirbeeny , Abdu Saeed","doi":"10.1016/j.rechem.2025.102126","DOIUrl":"10.1016/j.rechem.2025.102126","url":null,"abstract":"<div><div>A comparative study for elaborating structural, magnetic, and electrical characteristics of solid solutions LaFe<sub>1-<em>y</em></sub>A<sub><em>y</em></sub>O<sub>3</sub> (<em>y</em> = 0.0 to 0.5 and A is either Cr<sup>+3</sup> or Al<sup>+3</sup>) prepared via sucrose sol-gel auto-combustion route. The structure of the samples was studied using X-ray diffraction (XRD), which proved the orthorhombic perovskite structure formation of all samples except for the sample with an Al-content of 0.5. The estimated crystallite sizes, as well as lattice parameters, showed a steady decline as substitution increased, owing to their ionic radii. FT-IR indicated a noticeable shift in the band centers of octahedral sites in the Al-substituted system with successive substitution. TEM exhibited agglomerated sphere-like. The Al-substituted system indicated both antiferromagnetic and ferromagnetic in contrast to the Cr-substituted system, which indicated only anti-ferromagnetic ordering. The obvious increase in the magnetization with successive substitution was discussed in relation to the obtained crystallite sizes. AC-conductivity measurements indicated semi-conducting behavior with increasing conductivity by increasing substitution ratio, especially with chromium-substituted samples. The formed Al<sub>2</sub>O<sub>3</sub> secondary phase for the sample with the Al-content of 0.5 indicated an obvious reduction in its estimated electromagnetic properties.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102126"},"PeriodicalIF":2.5,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143436684","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-13DOI: 10.1016/j.rechem.2025.102110
C.A. Onate , Ituen B. Okon , E.S. Eyube , E. Omugbe , E.S. William , A.D. Ahmed , E.P. Inyang
The radial Schrödinger equation is solved for an extension of a cosine hyperbolic type potential using the parametric Nikiforov-Uvarov method to obtain the energy equation and wave function. Using the condition of the diatomic molecular potential function, the screening parameter was calculated to suit the computations for different molecules. Numerical results are generated with three values of the potential parameter A for seven molecules. The calculated results with the three different values of A are compared with experimental results. The calculated results for all values of A are found to be in good agreement with the experimental results. However, the higher the value of A, the more disagreement between the calculated values and experimental data. This study shows that a non-molecular potential model reproduced experimental data even more than some molecular potential models.
{"title":"Vibrational spectra for an extended cosine hyperbolic type potential model","authors":"C.A. Onate , Ituen B. Okon , E.S. Eyube , E. Omugbe , E.S. William , A.D. Ahmed , E.P. Inyang","doi":"10.1016/j.rechem.2025.102110","DOIUrl":"10.1016/j.rechem.2025.102110","url":null,"abstract":"<div><div>The radial Schrödinger equation is solved for an extension of a cosine hyperbolic type potential using the parametric Nikiforov-Uvarov method to obtain the energy equation and wave function. Using the condition of the diatomic molecular potential function, the screening parameter was calculated to suit the computations for different molecules. Numerical results are generated with three values of the potential parameter A for seven molecules. The calculated results with the three different values of A are compared with experimental results. The calculated results for all values of A are found to be in good agreement with the experimental results. However, the higher the value of A, the more disagreement between the calculated values and experimental data. This study shows that a non-molecular potential model reproduced experimental data even more than some molecular potential models.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102110"},"PeriodicalIF":2.5,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143429842","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-13DOI: 10.1016/j.rechem.2025.102125
Reza Ghiasi , Rose Tale , Vahid Daneshdoost
Substituent effect on the electronic, structural, spectroscopic (IR and NMR) properties of H-C@Al12-para-C6H4X clusters was explored at CAM-B3LYP/6-311G(d,p) level of theory. Selected substitutions were NH2, OH, Me, H, Cl, SiH3, CN, NC, NO2. Vertical ionization potential and vertical electron affinity of these molecules were computed. Frontier orbitals energy values and HOMO-LUMO gap of these clusters were evaluated. Substituent effect on the Al-CPh and AlH bond distances were indicated. These computed parameters revealed good linear correlations with Hammett's constants. Dipole moment, polarizability and first hyperpolarizability values were reported. Electronic effect of substituents on the chemical shift values of bonded C and H atoms to Al were illustrated. Most intensity vibrational mode of the studied cluster was determined.
{"title":"Substituent effect on the electronic, structural, spectroscopic (IR and NMR) properties of H-C@Al12-Para-C6H4X clusters: A DFT outlook","authors":"Reza Ghiasi , Rose Tale , Vahid Daneshdoost","doi":"10.1016/j.rechem.2025.102125","DOIUrl":"10.1016/j.rechem.2025.102125","url":null,"abstract":"<div><div>Substituent effect on the electronic, structural, spectroscopic (IR and NMR) properties of H-C@Al<sub>12</sub>-<em>para</em>-C<sub>6</sub>H<sub>4</sub>X clusters was explored at CAM-B3LYP/6-311G(d,p) level of theory. Selected substitutions were NH<sub>2</sub>, OH, Me, H, Cl, SiH<sub>3</sub>, CN, NC, NO<sub>2</sub>. Vertical ionization potential and vertical electron affinity of these molecules were computed. Frontier orbitals energy values and HOMO-LUMO gap of these clusters were evaluated. Substituent effect on the Al-C<sub>Ph</sub> and Al<img>H bond distances were indicated. These computed parameters revealed good linear correlations with Hammett's constants. Dipole moment, polarizability and first hyperpolarizability values were reported. Electronic effect of substituents on the chemical shift values of bonded C and H atoms to Al were illustrated. Most intensity vibrational mode of the studied cluster was determined.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102125"},"PeriodicalIF":2.5,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421080","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This study explored the corrosion behavior of low-carbon steel in a 1 M hydrochloric acid (HCl) solution with increasing temperatures, using varying concentrations of Quince Extract (QE) as an eco-friendly, natural corrosion inhibitor. The extract, scientifically known as Cydonia oblonga, contains functional groups such as amino acids and flavonoids, which contribute to its corrosion-inhibiting properties. These functional groups were analyzed using Fourier Transform Infrared Spectroscopy (FTIR). Electrochemical impedance spectroscopy (EIS) and polarization tests were conducted to assess the inhibition efficiency of QE within a temperature range of 308–328 K. The electrochemical results revealed that the inhibition efficiency of QE decreases with rising temperatures but improves with higher extract concentrations in the solution. According to polarization test data, at a QE concentration of 1000 ppm, the inhibition efficiency reached 91 % at 308 K but dropped to 81 % when the temperature increased to 328 K. The adsorption of QE onto the low-carbon steel surface was modeled using the Langmuir isotherm. Activation and thermodynamic parameters were calculated to analyze the interaction between the inhibitor and the metal surface. The ∆G°ads values at different temperatures were approximately −21 kJ·mol−1, indicating physical adsorption. The activation energy (Ea) was found to increase from 37.40 kJ·mol−1 in the absence of QE to 72.36 kJ·mol−1 at a QE concentration of 1000 ppm, further supporting the physical adsorption mechanism. To evaluate the effect of temperature on the adsorption of the inhibitor onto the steel surface, molecular dynamics (MD) simulations were performed. The results identified 4-O-caffeoylquinic acid (CQA) as the most effective component among the QE derivatives for corrosion inhibition. Additionally, Monte Carlo (MC) and MD simulations confirmed a decrease in inhibition efficiency with increasing temperature, consistent with the experimental findings.
{"title":"Quantum chemical and molecular dynamics study of quince extract as a corrosion inhibitor for St37 steel in acidic solution","authors":"Mohammadali Gholami Golafshani, Hossein Tavakoli, Seyedeh Ameneh Hosseini, AmirHossein Hafazeh","doi":"10.1016/j.rechem.2025.102107","DOIUrl":"10.1016/j.rechem.2025.102107","url":null,"abstract":"<div><div>This study explored the corrosion behavior of low-carbon steel in a 1 M hydrochloric acid (HCl) solution with increasing temperatures, using varying concentrations of Quince Extract (QE) as an eco-friendly, natural corrosion inhibitor. The extract, scientifically known as <em>Cydonia oblonga</em>, contains functional groups such as amino acids and flavonoids, which contribute to its corrosion-inhibiting properties. These functional groups were analyzed using Fourier Transform Infrared Spectroscopy (FTIR). Electrochemical impedance spectroscopy (EIS) and polarization tests were conducted to assess the inhibition efficiency of QE within a temperature range of 308–328 K. The electrochemical results revealed that the inhibition efficiency of QE decreases with rising temperatures but improves with higher extract concentrations in the solution. According to polarization test data, at a QE concentration of 1000 ppm, the inhibition efficiency reached 91 % at 308 K but dropped to 81 % when the temperature increased to 328 K. The adsorption of QE onto the low-carbon steel surface was modeled using the Langmuir isotherm. Activation and thermodynamic parameters were calculated to analyze the interaction between the inhibitor and the metal surface. The ∆G°ads values at different temperatures were approximately −21 kJ·mol<sup>−1</sup>, indicating physical adsorption. The activation energy (Ea) was found to increase from 37.40 kJ·mol<sup>−1</sup> in the absence of QE to 72.36 kJ·mol<sup>−1</sup> at a QE concentration of 1000 ppm, further supporting the physical adsorption mechanism. To evaluate the effect of temperature on the adsorption of the inhibitor onto the steel surface, molecular dynamics (MD) simulations were performed. The results identified 4-O-caffeoylquinic acid (CQA) as the most effective component among the QE derivatives for corrosion inhibition. Additionally, Monte Carlo (MC) and MD simulations confirmed a decrease in inhibition efficiency with increasing temperature, consistent with the experimental findings.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102107"},"PeriodicalIF":2.5,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143471436","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-13DOI: 10.1016/j.rechem.2025.102105
B.N. Lakshminarayana , N.R. Sreenatha , C.L. Sharath , D.V. Geetha , N. Shivakumar , K. Balakrishna
In this study, we report the synthesis of a novel compound, 4-(((5-(naphthalen-2-yloxy)-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene)amino)-5-propyl-4H-1,2,4-triazole-3-thione (7b), which crystallizes in a triclinic system with a space group. The molecular structure was confirmed by single crystal XRD analysis. To further explore the compound’s properties, we employed density functional theory (DFT) using various functionals such as B3LYP, B3PW91, CAM-B3LYP, and HSEH1PBE with a 6-311G basis set. These computational approaches provided insights into the optimized molecular structure, vibrational frequencies (IR), NMR chemical shifts, frontier molecular orbitals (HOMO-LUMO), molecular electrostatic potential (MEP), and non-covalent interactions. A comparative analysis of the computational methods revealed that B3LYP produced the highest values for vibrational frequencies, NMR chemical shifts, and HOMO-LUMO energy gaps. Molecular docking studies further demonstrated that compound 7b exhibits significant binding affinity with the scores of −6.83 k/cal/mole and −10.58 k/cal/mole for 6LU7 and 7K40 proteins targets respectively against SARS-CoV-2, suggesting its potential antiviral activity. The correlation between experimental data and theoretical predictions supports the reliability of our computational methods and provides a comprehensive understanding of the compound’s structural and electronic properties.
{"title":"Synthesis and comparative investigations of DFT/B3LYP, B3PW91, CAM-B3LYP and HSEH1PBE methods applied to molecular structure, spectroscopic analysis, electronic properties of a novel hydrazone having triazole and pyrazole moiety","authors":"B.N. Lakshminarayana , N.R. Sreenatha , C.L. Sharath , D.V. Geetha , N. Shivakumar , K. Balakrishna","doi":"10.1016/j.rechem.2025.102105","DOIUrl":"10.1016/j.rechem.2025.102105","url":null,"abstract":"<div><div>In this study, we report the synthesis of a novel compound, 4-(((5-(naphthalen-2-yloxy)-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene)amino)-5-propyl-4H-1,2,4-triazole-3-thione (7b), which crystallizes in a triclinic system with a <span><math><mrow><mi>P</mi><mover><mrow><mn>1</mn></mrow><mrow><mo>̄</mo></mrow></mover></mrow></math></span> space group. The molecular structure was confirmed by single crystal XRD analysis. To further explore the compound’s properties, we employed density functional theory (DFT) using various functionals such as B3LYP, B3PW91, CAM-B3LYP, and HSEH1PBE with a 6-311G basis set. These computational approaches provided insights into the optimized molecular structure, vibrational frequencies (IR), NMR chemical shifts, frontier molecular orbitals (HOMO-LUMO), molecular electrostatic potential (MEP), and non-covalent interactions. A comparative analysis of the computational methods revealed that B3LYP produced the highest values for vibrational frequencies, NMR chemical shifts, and HOMO-LUMO energy gaps. Molecular docking studies further demonstrated that compound <strong>7b</strong> exhibits significant binding affinity with the scores of −6.83 k/cal/mole and −10.58 k/cal/mole for 6LU7 and 7K40 proteins targets respectively against SARS-CoV-2, suggesting its potential antiviral activity. The correlation between experimental data and theoretical predictions supports the reliability of our computational methods and provides a comprehensive understanding of the compound’s structural and electronic properties.</div></div>","PeriodicalId":420,"journal":{"name":"Results in Chemistry","volume":"14 ","pages":"Article 102105"},"PeriodicalIF":2.5,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143421083","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-02-13DOI: 10.1016/j.rechem.2025.102114
Tanvi A. Desphande , Andi Zeng , Michelle Young , Terrence Nicholson , Karen Luo , Sudip Timilsina , Bryan Q. Spring , Peter Müller , Neha Kulkarni , Swati Betharia , Ronny Priefer
A novel class of platinum containing anticancer agents, specifically aza‑platinum-dipyrromethenes (aza-PLADIPYs) has been developed and assessed. These were synthesized with the aim of being dual-acting anticancer agents, hypothesized to produce both DNA crosslinking chemotoxicity and phototoxicity. The aza-PLADIPYs displayed a distorted square planar structure, which unexpectedly included a PtC bond. We compared the activity of these agents to that of Photofrin® (a photodynamic therapy (PDT) agent) and cisplatin (a DNA crosslinking agent). These compounds did not exhibit any PDT activity. However, they demonstrated promising cytotoxicity against partial cisplatin-resistant human ovarian carcinoma (OVCAR5) cells. Among the tested compounds, Compound 4 (R = OCH3) exhibited the highest cytotoxicity, achieving approximately 78 % cell death at 250 μM, which is significantly higher than the 54 % cell death observed with cisplatin at the same concentration. Impressively, the aza-PLADIPYs displayed virtually no nephrotoxicity at concentrations up to 250 μM, when tested on HK-2 kidney proximal tubule cells, overcoming one of the major dose-limiting side effects of platinum containing anticancer agents.
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