Journal of Molecular Structure最新文献

{"title":"Synthesis of coumarin based Tb3+ complex and its application in cell imaging","authors":"Sneha Wankar,&nbsp;Sushma Bankar","doi":"10.1016/j.molstruc.2024.140777","DOIUrl":"10.1016/j.molstruc.2024.140777","url":null,"abstract":"<div><div>Mitochondria is an important site for ATP production from oxidative phosphorylation, and plays a crucial role in biochemical processes. It is a significant site for the production of ATP via oxidative phosphorylation, and plays crucial in regulation of apoptosis, redox homeostasis and calcium signalling. In the present work, Tb³⁺ complex was synthesized using coumarin based ligand <strong>L</strong> and 1, 10-phenanthroline as coligand. The coumarin is well known for its photophysical and medicinal importance in therapeutic research. Photophysical characterizations of the complex indicated that the ligand efficiently sensitizes the emissive level of Tb³⁺ ion. Thus, the long-excited state lifetime of 0.75 ms and high quantum yield of 57 % exhibited by the complex led to its employment in imaging of cellular organelles. Interestingly, the complex was found to be selectively localized to mitochondria, its positively charged chemical structure being permeable to the cell membrane and accumulating in mitochondria, which is well visualized under confocal microscopy. An attempt has been made to understand how the Tb³⁺ complex can be taken up by mitochondria and become a better target for drugs that exhibit therapeutic effect.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140777"},"PeriodicalIF":4.0,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720935","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}

{"title":"A highly efficient and magnetically separable Fe3O4/WO3 catalyst for the synthesis of some benzimidazoles, benzoxazoles, and benzothiazoles, serving as potential drugs to treat nephropathy diseases","authors":"Zizhao Jiao ,&nbsp;Xiangdi zhuGe ,&nbsp;Zahra Jalili ,&nbsp;Yanqun Wu","doi":"10.1016/j.molstruc.2024.140744","DOIUrl":"10.1016/j.molstruc.2024.140744","url":null,"abstract":"<div><div>Benzimidazole derivatives have shown potential in treating certain kidney diseases, renin inhibitors, and modulate inflammatory responses to address underlying mechanisms in nephropathy. Herein, Fe₃O₄/WO₃ heterojunction catalyst, derived from the reducing aqueous extract of <em>Plantain peel</em>, is recommended as an innovative catalyst for the one-pot synthesis of various benzimidazoles, benzoxazoles, and benzothiazoles in mild conditions. Through characterization methods like XRD, EDS, TEM, FE-SEM, VSM, DRS, XPS, and FT-IR, its structure and properties are understood. This cutting-edge protocol showcases high yield across a broad range of substrates, all while being eco-friendly and efficient. Moreover, the catalyst exhibited remarkable stability over five cycles, illustrating its reusability without compromising catalytic efficiency. The hot filtration test further underlines its stability in the reaction medium. We believe that Fe₃O₄/WO₃ catalyst offers several advantages in the synthesis of benzimidazoles, benzoxazoles, and benzothiazoles, including enhanced catalytic activity that promotes efficient formation of the desired heterocyclic compounds compared to many reported protocols. Furthermore, its magnetic properties guarantee high reusability and a straightforward work up by using an external magnet. This feature facilitates its reuse in multiple synthesis cycles, ultimately reducing waste and lowering costs. In addition, the Fe₃O₄/WO₃ catalyst operates under mild conditions, minimizing the need for harsh reagents and contributing to a more environmental-friendly synthesis. With cost-effectiveness and easy recovery of the catalyst, this approach sets a new approach for the sustainable and efficient synthesis of substituted benzimidazoles, benzoxazoles, and benzothiazoles.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1323 ","pages":"Article 140744"},"PeriodicalIF":4.0,"publicationDate":"2024-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720290","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}

{"title":"Self-assembled stimuli-responsive adamantanamine-podophyllotoxin conjugate/β-cyclodextrins inclusion complex for enhanced solubility and anticancer activity","authors":"Lei Chen ,&nbsp;Yang Song ,&nbsp;Lian Deng ,&nbsp;Jianpeng Liu ,&nbsp;Jiabao Liu ,&nbsp;Daobing Jiang ,&nbsp;Xiaoshuang Dai ,&nbsp;Ke Mei ,&nbsp;Junda Liu ,&nbsp;Neng Qiu","doi":"10.1016/j.molstruc.2024.140752","DOIUrl":"10.1016/j.molstruc.2024.140752","url":null,"abstract":"<div><div>Podophyllotoxin (PPT) has excellent antitumor activity. However, poor water solubility and severe adverse effects hinder its extensive clinical applications. To effectively utilize PPT to fight against cancer, PPT was conjugated with adamantanamine (Ad) via glutathione (GSH) response disulfide bond and the resulting PPT-SS-AD was incorporated in β-cyclodextrin (β-CD) and hydroxypropyl-β-cyclodextrin (HP-β-CD) to generate high-affinity PPT-SS-AD/β-CD and PPT-SS-AD/HP-β-CD inclusion complexes. By conjugating with AD, the stability constants (<em>K</em>_s) of PPT-SS-AD/β-CDs were notably higher than that of PPT/β-CDs. In addition, the water solubility of PPT-SS-AD/β-CD and PPT-SS-AD/HP-β-CD increased 5.1-fold and 8.71-fold compared to free PPT, respectively. Both PPT-SS-AD/β-CD and PPT-SS-AD/HP-β-CD inclusion complexes exhibited accelerated release in the presence of DTT and at acidic condition. The inclusion complex with hydrophilic CD and hydrophobic PPT could self-assemble into nanosized particles with spherical shape. Cell uptake studies showed that uptake of PPT-SS-AD/β-CD NPs was 2.12-fold greater than that of PPT. Moreover, the <em>in vitro</em> studies showed that the cytotoxic effects of PPT-SS-AD/β-CD and PPT-SS-AD/HP-β-CD inclusion complexes were also enhanced compared to free PPT and the most significant cell growth inhibition was observed in Hela cells. Our study demonstrates the potential of utilizing adamantanamine modification to enhance the complexation of anticancer drugs with cyclodextrins and subsequently boosting the anticancer efficacy.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140752"},"PeriodicalIF":4.0,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720928","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}

{"title":"Binding investigation of chrysin and flavone with promoter DNA sequence d(CACGTG)2: Multi spectroscopic studies and cytotoxic evaluation","authors":"Shailendra Kumar,&nbsp;Chandrachur Ghosh,&nbsp;Partha Roy,&nbsp;Maya S. Nair","doi":"10.1016/j.molstruc.2024.140765","DOIUrl":"10.1016/j.molstruc.2024.140765","url":null,"abstract":"<div><div>Interactions of chrysin and flavone with d(CACGTG)₂ DNA sequence were explored using multi spectroscopic techniques. Absorption and fluorescence spectroscopic results indicated the partial intercalation for chrysin, and flavone interact externally. The binding coefficient (K_b) values of chrysin and flavone are 10⁵ and 10⁴ M^-1, respectively. Job plots using fluorescence data confirmed the 1:1 stoichiometry for the chrysin DNA complex, while multiple stoichiometries for the flavone DNA complex in solutions. Fluorescence lifetime analysis data showed that the average lifetime of chrysin increased while the average lifetime of flavone decreased upon complexation with DNA. Competitive displacement studies with EtBr and Hoechst 33258 data suggest partial intercalation. Circular dichroism results showed that DNA structures were perturbed upon chrysin and flavone binding. Circular dichroism and differential scanning calorimetry thermal data showed minute changes in melting temperature at 1:1 complex for chrysin-DNA, while there was no significant change in flavone DNA complex. These slight changes in melting temperatures support the non-intercalative binding of chrysin and flavone. The heat enthalpy changes of the free d(CACGTG)₂ DNA increased significantly upon interaction with both chrysin and flavone. Specifically, for chrysin, ΔH₁ increased from 88.07 to 196.40 kcal/mol and ΔH₂ from 41.14 to 104.00 kcal/mol. In the case of flavone, ΔH₁ rose from 88.07 to 127.40 kcal/mol and ΔH₂ from 41.14 to 180.70 kcal/mol. The van der Waals forces and hydrophobic interactions are key contributors to the binding between d(CACGTG)₂ DNA and both chrysin and flavone. The cytotoxic effect of chrysin and flavone was analyzed using an MTT assay and AO/EtBr staining. MTT data showed that they exhibited a significant antiproliferation effect against MCF-7, DU-145, and HCT-15 cancer cell lines, where flavone is most effective against DU-145 prostate cancer cells, and chrysin has more effects against MCF-7 breast cancer cells. The IC₅₀ values of chrysin and flavone are 74.97 µM, 95.15 µM, 88.66 µM, 78.62 µM and 149.45 µM, 45.17 µM against MCF-7, HCT-15, and DU-145 respectively. Flavone compounds induced apoptosis substantially in all three cancer cell lines compared to the control cells. This study recognizes flavones as potential proapoptotic agents.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1323 ","pages":"Article 140765"},"PeriodicalIF":4.0,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720347","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}

{"title":"Recent advances in constructing efficient materials for electrocatalytic oxidation of propylene","authors":"Peipei Zhao ,&nbsp;Chunmei Liu ,&nbsp;Jiamin Ma ,&nbsp;Zimei Fu ,&nbsp;Meng Bai ,&nbsp;Yang Gao ,&nbsp;He Xiao ,&nbsp;Junwei Wu ,&nbsp;Man Zhao ,&nbsp;Jianfeng Jia","doi":"10.1016/j.molstruc.2024.140778","DOIUrl":"10.1016/j.molstruc.2024.140778","url":null,"abstract":"<div><div>As an important ingredient, propylene is well converted into different industrial products, especially for C₃ oxygen-containing compounds. However, traditional thermal catalysis not only increases the cost due to operation conditions of high temperature and high pressure, but also results in production of carbon dioxide via complete oxidation. Benefitting from mild operation condition and clean electric energy, electrocatalysis heaves in sight. Voltage regulation is used to enhance the selectivity of products and prevent excessive electrocatalytic oxidation of propylene (EOP) into carbon dioxide. Moreover, Pd, Ag, Pt-based materials have been constructed to promote kinetic rate and reduce the overpotential. This mini review summarizes influence of structure regulation on activity and stability of EOP, including adsorption-activation, reaction mechanism, structure-activity relationship, etc. Moreover, the challenges such as controlling selective electrocatalysis, simplifying the synthesis process and advanced techniques for characterizations are proposed. This review will inspire more researchers to design superior electrocatalysts to optimize their EOP performance.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1323 ","pages":"Article 140778"},"PeriodicalIF":4.0,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720154","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}

{"title":"Citric acid functionalized neomycin carbon dots for cytotoxicity and sensing application","authors":"Pritesh P. Khobrekar ,&nbsp;Geeta A. Zalmi ,&nbsp;Antara P. Raiturker ,&nbsp;Ratan W. Jadhav ,&nbsp;Anasuya Ganguly ,&nbsp;Avelyno D'Costa ,&nbsp;Sandesh T. Bugde ,&nbsp;Sheshanath V. Bhosale","doi":"10.1016/j.molstruc.2024.140769","DOIUrl":"10.1016/j.molstruc.2024.140769","url":null,"abstract":"<div><div>Carbon nanomaterials have been applied in various fields. Currently, functionalized carbon nanomaterial with practical tuning and surface functionalization is a tremendously used method. Herein, neomycin-based fluorescent carbon quantum dots were synthesized via hydrothermal method using neomycin and citric acid as a source for selective sensing of Fe³⁺ metal ions. The as-prepared Neo-CA-CQDs exhibited blue fluorescence, successfully characterized and utilized for sensing various metal ions. The carbon dots showed excellent sensing properties towards Fe³⁺ metal ions and optical properties were characterized by a fluorescence spectrofluorometer. In addition, pH and biocompatibility studies were investigated for the Neo-CA-CQDs. The average size of the Neo-CA-CQDs was 3–5.7 nm. The quantum yield of the as-prepared Neo-CA-CQDs was 29.3 %. The limit of detection for Fe³⁺ sensing was determined to be 6.09 μM. The sensing of Fe³⁺ ions was also confirmed through visual detection, as a significant color change of the CQDs was observed. Additionally, a competitive study was conducted to verify the selectivity of the neomycin citric acid-mediated CQDs towards Fe³⁺. The in vitro cytotoxicity study was performed on a mouse fibroblast cell line (L929) and Human cervical cancer cell line (HeLa).</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1323 ","pages":"Article 140769"},"PeriodicalIF":4.0,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720082","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}

{"title":"Porous diamond Co-MOF and polyethylene glycol composites as form-stable phase change materials for thermal energy storage","authors":"Zeng-Ni Xiang ,&nbsp;Ling Wu ,&nbsp;Jia-Rong Chen ,&nbsp;Meng-Xia Ma ,&nbsp;Zhong-Mei Xian ,&nbsp;Mei-Yu Xu ,&nbsp;Guang-Ming Liang","doi":"10.1016/j.molstruc.2024.140776","DOIUrl":"10.1016/j.molstruc.2024.140776","url":null,"abstract":"<div><div>Form-stable phase change materials (FSPCMs) have limited applications in the field of thermal energy storage because of their relatively high costs and cumbersome encapsulation technologies. In this study, low-cost FSPCMs were created using a straightforward direct impregnation method by impregnating polyethylene glycol (PEG) into three-dimensional porous diamond cobalt metal organic framework (Co-MOF). The porous Co-MOF support material, with many intense H-bonding motifs, has the ability to trap and encapsulate PEG molecules in its crystal lattices, and keeps the form stable of PEG matrix without leakage even at 100 °C. Meanwhile, the three-dimensional diamond configuration of the Co-MOF can offer successive heat transfer paths, leading to the FSPCM composite (95.9 wt%) demonstrating high transition enthalpy (203.38 kJ/kg) with astonishing encapsulation efficiency and impregnation ratio of 96.00 % or 97.14 %, respectively. Additionally, FSPCM reveals outstanding high durability with only slight alterations in temperature of phase transition and value of latent heat even after 30 heating/cooling cycles.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1323 ","pages":"Article 140776"},"PeriodicalIF":4.0,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720197","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}

{"title":"Novel heteroleptic ruthenium complexes incorporating 6,7-dichloro-2,3-di(pyridine-2-yl)quinoxaline as polypyridyl bridging ligand: Synthesis, characterization, photophysical, electrochemistry, in vitro biological activity and molecular docking studies","authors":"Mohamed M. Hammam ,&nbsp;Ramadan M. Ramadan ,&nbsp;Ayman A. Abdel Aziz ,&nbsp;M.A. Sadek ,&nbsp;Abdel Naby M. Salem","doi":"10.1016/j.molstruc.2024.140748","DOIUrl":"10.1016/j.molstruc.2024.140748","url":null,"abstract":"<div><div>Three new heteroleptic ruthenium(II) complexes with mixed ligands were prepared: [Ru(bpy)₂(Cl₂dpq)]Cl₂ (<strong>1</strong>), [Ru(bpy)₂(Cl₂dpq)Ru(bpy)₂]Cl₄ (<strong>2</strong>), and [Ru(bpy)₂(Cl₂dpq)RuCl₂(Cl₂dpq)Ru(bpy)₂]Cl₅ (<strong>3</strong>), in which Cl₂dpq = 6,7-dichloro-2,3-di(pyridin-2-yl)quinoxaline; bpy = 2,2′-bipyridine. Various physicochemical tools were used to characterize the new complexes, such as elemental analysis, infrared, ¹H-NMR and ESI-MS. The complexes were investigated for their Photochemical properties by studying their UV-Vis, luminescence, and NIR spectra. Additionally, cyclic voltammetry studies were performed to evaluate the electrochemical behavior of the complexes. Investigation of the new complexes’ interaction with calf thymus DNA (CT-DNA) was carried out using various spectroscopic techniques and the experimental data were corroborated against molecular docking studies. Furthermore, the complexes' <em>in vitro</em> cytotoxicity against DPPH radicals and their scavenging effects against HeLa and MCF-7 cell lines were assessed.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1323 ","pages":"Article 140748"},"PeriodicalIF":4.0,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720821","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}

{"title":"Potential VEGFR-2 inhibitors based on the molecular structures of imidazo[2,1-b]thiazole and matrine: Design, synthesis, in vitro evaluation of antitumor activity and molecular docking","authors":"Bin Zhou ,&nbsp;Yongquan Wei ,&nbsp;Jamal A.H. Kowah ,&nbsp;Lisheng Wang ,&nbsp;Yuanbo Song","doi":"10.1016/j.molstruc.2024.140747","DOIUrl":"10.1016/j.molstruc.2024.140747","url":null,"abstract":"<div><div>Some novel imidazo[2,1-<em>b</em>]thiazole-matrine derivatives have been obtained by utilizing a scaffold splicing strategy based on a lead compound, matrine, which has good cancer therapeutic potential, and an imidazo[2,1-<em>b</em>]thiazole scaffold, which has good VEGFR-2 inhibitory activity, which aimed to discover potential VEGFR-2 inhibitors. Notably, compounds 6H and 7H showed great antiproliferative activity against HGC-27 cells with IC₅₀ values of 9.26 and 7.04 μM, respectively, and comparable in activity to the multi-targeted small molecule inhibitor sorafenib. 6H was shown to have a favourable inhibition rate against VEGFR-2(IC₅₀ = 3.09 ± 0.15 μM) with low toxicity to normal cells.The 3D-QSAR analysis further elucidates the relationship between derivative structure and antiproliferative activity. Docking studies revealed the ability of compounds 6H, and 7H to bind to the hinge region of the target binding site, thus supporting the experimental inhibition results. Furthermore, the developed compounds induced apoptosis and induced cell cycle G₀/G₁ phase arrest. This study demonstrated that 6H is a potential VEGFR-2 inhibitor and informs the development of anti-gastric cancer drugs.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1323 ","pages":"Article 140747"},"PeriodicalIF":4.0,"publicationDate":"2024-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720156","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}

{"title":"Theoretical and experimental insights of two surfactants’ effects on SnIn electrodeposited coatings from ethaline","authors":"José Osmar de Souza Júnior,&nbsp;Natalia Gomes Sousa,&nbsp;Renato Veríssimo de Oliveira,&nbsp;Lucas Lima Bezerra,&nbsp;Paulo Naftali da Silva Casciano,&nbsp;Adriana Nunes Correia,&nbsp;Pedro de Lima Neto,&nbsp;Norberto de Kássio Vieira Monteiro","doi":"10.1016/j.molstruc.2024.140668","DOIUrl":"10.1016/j.molstruc.2024.140668","url":null,"abstract":"<div><div>This work uses computational methodologies to investigate the behavior of Sn²⁺ and In³⁺ ions in deep eutectic solvent (DES) based on choline chloride and ethylene glycol (1ChCl:2EG, ethaline), under different conditions, such as different temperatures, ion ratios, and in the presence and absence of hexadecyltrimethylammonium bromide (CTAB) and sodium dodecyl sulfate (SDS) surfactants. Furthermore, SnIn alloys were electrodeposited on Cu surfaces to analyze the effect of the investigated different conditions on the surface morphology and chemical composition of the electrodeposited coatings. Morphology and composition were analyzed using Scanning Electron Microscopy (SEM) and Energy Dispersive X-ray (EDS). For computational approach, twelve Molecular Dynamics (MD) simulations were conducted using the GROMACS software. After MD simulations, Quantum Theory of Atoms in Molecules (QTAIM) properties were obtained. The results presented that In³⁺ showed a stronger affinity for Cl⁻ than Sn²⁺ but it presents weaker and less stable interactions with OA (OA = oxygen of ethylene glycol-EG), particularly at higher temperatures. Electron Density and Electron Localization Function analysis indicated that In-Cl interactions are stronger and more polarized than other interactions. The Laplacian of Electron Density suggested an intermolecular nature for all interactions. The surfactant addition altered these interactions slightly, with CTAB reducing the density of Cl⁻ around In³⁺ and SDS positively interacting with In³⁺ at 297 K and in a Sn²⁺:In³⁺ 1:1. As SDS interacted more with In³⁺ ions, the electrodeposition times varied between 4965 s and 75,541 s. SEM images revealed temperature- and potential-dependent changes in film morphology, changing from globular to smooth. CTAB and SDS additions led to uniform coating in Sn²⁺: In³⁺ solutions. For the 1:1 ratio at −1.4 V, there were no significant changes (between 75 and 77 %) in the percentage of Sn deposited with the use of surfactants at 297 K. At 343 K, the surfactant-free coating exhibited 69 % Sn, CTAB facilitated the Sn deposition, increasing the percentage to 92 %. At the same time, the presence of the SDS resulted in 79 % Sn. Similar behavior was obtained for −1.0 V. For 1:4 at −1.0 V at 297 K, 35 % of Sn was observed without surfactant, 29 % with CTAB, and 33 % with SDS. At 343 K, there was an increase in Sn content for 42 %, 49 % and 60 %, indicating the positive influence of the temperature, respectively. At −1.4 V, however, there was no observed influence on the Sn percentages without surfactant. With CTAB (between 29 and 34 %) at 297 and 343 K. At these temperatures, the addition of SDS promoted a higher content of Sn, increasing to 56 % and 43 %, respectively.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1323 ","pages":"Article 140668"},"PeriodicalIF":4.0,"publicationDate":"2024-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142720199","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}