Journal of Molecular Structure最新文献

{"title":"A new chalcone derivative: Synthesis, crystal structure, Hirshfeld surface, quantum chemical investigations, Druggability and human Cathepsin D inhibitory activity","authors":"Ya-an Zhang ,&nbsp;Xiaowan Wang ,&nbsp;Ya-dian Pan ,&nbsp;Xin-Zhu She ,&nbsp;Yuan-Yuan Liu ,&nbsp;Bai-Wang Sun","doi":"10.1016/j.molstruc.2024.140854","DOIUrl":"10.1016/j.molstruc.2024.140854","url":null,"abstract":"<div><div>This paper presents the synthesis of a novel chalcone derivative, and its molecular structure has been determined by NMR and single-crystal X-ray diffraction analysis. The molecules are connected via O<img>H⋅⋅⋅O, C<img>H⋅⋅⋅O, and C<img>H⋅⋅⋅S hydrogen bonds along with C<img>H⋅⋅⋅π and π⋅⋅⋅π interactions. Hirshfeld surface studies have been conducted to comprehensively quantify the patterns of intermolecular interactions. DFT calculations provided insights into the nature of the molecule, including frontier molecular orbital, ADCH charge, Molecular Electrostatic Potential and Natural Bond Orbitals analysis using the optimized structure by B3LYP/6–311 G (d, p) level. The calculated HOMO-LUMO gap (3.23 eV) indicates decent softness and reactivity of the target molecule. The molecular docking studies reveal that the target compound exhibits a high binding affinity with Human Cathepsin D (CatD), with a docking score of -7.58 kcal/mol. The assessment of drug-likeness properties and ADMET (absorption, distribution, metabolism, excretion, and toxicity) profiles further support its potential as a potent CatD inhibitor candidate for medication development.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140854"},"PeriodicalIF":4.0,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748115","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":"Synthesis, characterization, X-ray structure, and DFT calculations of Zn complex encompassing HLN2O ligand: Relevance in cytotoxicity and antifungal photodynamic therapy.","authors":"Suman Hazra ,&nbsp;Dhrubajyoti Majumdar ,&nbsp;Jessica Elizabeth Philip ,&nbsp;Bouzid Gassoumi ,&nbsp;Sourav Roy ,&nbsp;Houcine Ghalla ,&nbsp;Sudipta Dalai","doi":"10.1016/j.molstruc.2024.140910","DOIUrl":"10.1016/j.molstruc.2024.140910","url":null,"abstract":"<div><div>This article presents the synthesis, characterization, and X-ray crystallographic features of one new Zn complex derived from a Salen-type tridentate ligand (HL^N2^O). A single-crystal diffraction study determined the complex crystal structure, which confirms that it crystallizes in the orthorhombic space group <em>P</em>2₁2₁2₁. The single-crystal structure is constructed using the unique mononuclear component [ZnL^N2°] and supramolecular C<img>H∙∙∙π type interaction, resulting in a 1D structure. The IR, HRMS, and NMR study also support the complex structure. The Zn metal centre has a distorted square pyramidal geometry with τ value of 0.49. The Hirshfeld surfaces and 2D fingerprint confirm predominant H…H (77.9 %) interactions, with minor H…O, H…C, and H…N (5.0 %, 4.9 %, and 0.2 %). DFT calculations employed the B3LYP-D3/Lanl2DZ class of theory. FMO/MEP explains the complex reactivity perspective, while IP (4.71 eV) and low EA (1.11 eV) suit biological applications. The bonding gateway was analysed using NBO/QTAIM-NCI and ELF-LOL plots. Cytotoxicity was assessed using the Trypan blue exclusion method and tested against the DLA cell line, showing effectiveness against the DLA cell and suggesting complex potential as an anticancer agent. Antifungal photodynamic therapy (APDT) explored that ligand and Zn complex have significant activity against C. albicans. Finally, molecular docking simulations substantiate the experimental findings.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140910"},"PeriodicalIF":4.0,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748199","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":"Phenothiazine derivatives: Synthesis, docking studies and antimicrobial activity","authors":"Nourah A. Al Zahrani ,&nbsp;Huda A. Al-Ghamdi ,&nbsp;Reda M. El‐Shishtawy","doi":"10.1016/j.molstruc.2024.140885","DOIUrl":"10.1016/j.molstruc.2024.140885","url":null,"abstract":"<div><div>The antimicrobial effectiveness of five phenothiazine derivatives, namely <strong>A, B, C, D</strong> and <strong>E</strong>, was examined against three Gram-positive and three Gram-negative bacteria, as well as seven fungal species. Analysis of the gathered data revealed that all derivatives exhibited strong antibacterial properties. However, their performance as antifungal agents were comparatively less effective which may be attributed to cell structure of fungi. Notably, in several instances, the activity of the phenothiazine derivatives surpassed that of the reference drug <em>penicillin 10</em>. Furthermore, molecular docking studies provided additional evidence of the ability of these four derivatives to bind with the target enzyme PBP2a. The docking scores obtained ranged from -11.27 to -15.90 Kcal/mol. According to pharmacokinetics and ADME study, all phenothiazine derivatives A-E, as well as Penicillin 10, have a bioavailability higher than zero, ranging between 0.17 and 0.55. Phenothiazine derivative <strong>A</strong> is similar to the reference drug penicillin 10, indicating that it is the most bioactive.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140885"},"PeriodicalIF":4.0,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748265","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":"Design, synthesis and characterization of novel thiazolidinone derivatives: Insights from a network pharmacology approach for breast cancer therapy","authors":"Obaid Afzal ,&nbsp;M K Kathiravan","doi":"10.1016/j.molstruc.2024.140915","DOIUrl":"10.1016/j.molstruc.2024.140915","url":null,"abstract":"<div><div>Among various types, breast cancer remains the most prevalent reason of cancer-related fatalities, underscoring its profound effect on women's health globally. In this study, we reported the synthesis and characterization of a new sequence of thiazolidinone derivatives linked to 2,4-dichlorobenzaldehyde. The compound's structures were confirmed through HRMS, while their detailed structural features were determined <em>via</em> IR, ¹H- and ¹³C<img>NMR spectroscopic analysis. To identify potential biological targets, network pharmacology techniques were applied to the synthesized 2,4-dichlorobenzaldehyde derivatives, which pointed to STAT3 as a primary target of interest. Additionally, the ADMET properties and molecular docking of these compounds were evaluated against the STAT3 protein. Virtual docking analyses acknowledged compound <strong>11</strong> as having the competent binding affinity, with a docking score of -7.87 kcal/mol, suggesting robust interactions with the key amino acid residues, Trp243 and His457. Furthermore, molecular dynamics simulation recognised the stability of compound <strong>11</strong>, as it maintained its structural integrity within the protein binding pocket throughout the 100 ns simulation.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140915"},"PeriodicalIF":4.0,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748114","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":"Study on the adsorption performance of toluene by bimetallic doped MOFs with high adsorption capacity","authors":"Yunxia Li,&nbsp;Jiawei Cao,&nbsp;Qingqing Liu,&nbsp;Xinru Hu,&nbsp;Yongqiang Wang,&nbsp;Fang Liu","doi":"10.1016/j.molstruc.2024.140912","DOIUrl":"10.1016/j.molstruc.2024.140912","url":null,"abstract":"<div><div>In this study, Cr-MIL-101-M doped with metal ions (Ce³⁺, Fe³⁺, Al³⁺) was synthesized by hydrothermal method for toluene adsorption. The physical and chemical properties of the adsorbent were studied by XRD, SEM, EDS, BET, CO₂-TPD, TG and other characterization methods. The results show that doping metal ions can effectively improve the toluene adsorption capacity of Cr-MIL-101, with aluminum being the optimal doping metal and the best doping ratio being 20%. Under these conditions, Cr-MIL-101- 20% Al has more basic adsorption sites, a larger specific surface area (3106.37 m²/g) and pore volume (1.85 cm³/g), which provides more active sites for toluene adsorption. Therefore, Cr-MIL-101-20%Al possesses the highest saturation adsorption capacity (486.05 mg/g). Kinetic analysis indicated that both physical and chemical adsorption significantly contributed to the uptake of toluene by bimetallic MOFs, and the doping of 20% Al markedly enhanced the adsorption rate, achieving the optimal adsorption effect.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140912"},"PeriodicalIF":4.0,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757589","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 eco-friendly quinolinone derivative as a water-soluble corrosion inhibitor for low carbon steel: Synthesis, inhibitive efficacy, and DFT analysis","authors":"Moaz M. Abdou ,&nbsp;Mahmoud.N. EL-Haddad","doi":"10.1016/j.molstruc.2024.140889","DOIUrl":"10.1016/j.molstruc.2024.140889","url":null,"abstract":"<div><div>A novel and rapid synthetic route for producing 4-imino-3-(2-phenylhydrazono)-3,4-dihydroquinolin-2(1<em>H</em>)-one (<strong>IQ</strong>) from 3-(2-phenylhydrazono)quinoline-2,4(1<em>H</em>,3<em>H</em>)‑dione <strong>1</strong> is introduced. The inhibitory effectiveness of <strong>IQ</strong> in mitigating the corrosion of low carbon steel (LCS) in acidic environments was evaluated using weight loss (Wt-L) and electrochemical methods, such as potentiodynamic polarization (Pd-P) and electrochemical impedance spectroscopy (EIS). The optimum concentration of <strong>IQ</strong> was determined to be 30×10⁻³ Mm, at which it exhibited the highest inhibition efficiency of approximately 93.2 %. The nature of <strong>IQ</strong> as a mixed-type inhibitor was demonstrated by its ability to inhibit both anodic and cathodic reactions, primarily acting as an anodic inhibitor.</div><div>The adsorption of <strong>IQ</strong> onto the LCS surface followed the Langmuir adsorption model, indicating a monolayer adsorption mechanism. Moreover, EIS findings suggest that <strong>IQ</strong> forms a protective layer on the LCS surface at the metal/electrolyte interface, preventing its dissolution in the acidic medium. Further analysis of the corrosive solution containing <strong>IQ</strong> after two days of LCS immersion showed the formation of Fe-<strong>IQ</strong> complex, confirmed by ultraviolet/visible spectroscopy. Using atomic force microscopy (AFM), we confirmed that a protective layer of <strong>IQ</strong> forms on the surface of LCS. Additionally, <em>in silico</em> studies of <strong>IQ</strong> revealed the active sites responsible for its interaction with the LCS surface under acidic conditions. These findings underscore the potential of <strong>IQ</strong> as an effective corrosion inhibitor for LCS in acidic environments, providing significant protection by forming a stable, protective film on the metal surface.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140889"},"PeriodicalIF":4.0,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757425","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 new Ag(I) complex based on asymmetric azine-type ligand as a promising anticancer agent: Synthesis, X-ray structure, and DFT calculations","authors":"Mezna Saleh Altowyan ,&nbsp;Saied M. Soliman ,&nbsp;Morsy A.M. Abu-Youssef ,&nbsp;Matti Haukka ,&nbsp;Assem Barakat ,&nbsp;Amal Yousri","doi":"10.1016/j.molstruc.2024.140908","DOIUrl":"10.1016/j.molstruc.2024.140908","url":null,"abstract":"<div><div>A newly synthesized Ag(I) complex based on thiazole-azine ligand (<strong>THP</strong>) is reported. Its structure is confirmed using different spectral tools to be [Ag(<strong>THP</strong>)(H₂O)]BF₄, in which the Ag(I) is coordinated with one bidentate <em>NN</em>-chelate (<strong>THP</strong>) and one water molecule. Hence, the coordination geometry is identified as distorted trigonal planar. The complex crystallized in monoclinic crystal system and <em>P2₁</em> space group. In addition, theoretical calculations including Hirshfeld surface, natural bond orbital (NBO), and atoms in molecules (AIM) analyses, were performed. Hirshfeld surface analysis revealed H···H (26.7%) and H···F (22.3%) interactions are being the most prominent. Additionally, the calculated natural charge of Ag(I) was found to be 0.702 e, resulting from its coordination with the surrounding ligands. The estimated NBO energies (E⁽²⁾) for the bonds between Ag(I) and donor atoms range from 24.99 to 30.72 kcal/mol. The AIM study indicated that the bonds around Ag(I) possess some covalent character. The Ag(I) complex exhibited higher activity against all tested cancer cells and microbes (except <em>A. fumigatus</em>) compared to its free ligand. Notably, the cytotoxicity of the new complex against HCT-116 cell line (7.23 ± 0.59 μM) was found superior to that for <em>cis</em>platin (17.77 ± 1.63 μM). The selectivity index (SI) values are 16.70, 0.26, and 6.13 for [Ag(THP)(H₂O)]BF₄, <strong>THP</strong>, and AgBF₄, respectively. Hence, the Ag(I) complex is the best candidate as safe anticancer agent. In addition, the new complex (DIZ = 12–19 mm) has enhanced antimicrobial effects relative to the free <strong>THP</strong>.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140908"},"PeriodicalIF":4.0,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757520","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":"Biphenyl or naphthalene-modified fluorene fluorogenic molecules with different solid-state emission and mechanofluorochromic behaviors","authors":"Yijie Zou ,&nbsp;Banhao Ruan ,&nbsp;Zewei Song ,&nbsp;Yong Jiang ,&nbsp;Jing Xiong ,&nbsp;Chenxin Lang ,&nbsp;Sheng Hua Liu ,&nbsp;Shouzhi Pu ,&nbsp;Zhao Chen","doi":"10.1016/j.molstruc.2024.140902","DOIUrl":"10.1016/j.molstruc.2024.140902","url":null,"abstract":"<div><div>The preparation of three-color mechanofluorochromic molecules is of crucial importance in the development of mechanically responsive smart materials with multicolor switching feature. Unfortunately, the related mechano-responsive luminogenic compounds are rare. In this work, four fluorene derivatives, which contain various sites of biphenyl or naphthalene, were synthesized. Interestingly, compounds <strong>1</strong>–<strong>4</strong> exhibited diverse high-brightness solid-state fluorescence and observable fluorescent changes in response to mechanical force stimulus. For fluorophor <strong>1</strong> in the solid state, upon light grinding, an orange-yellow to yellow-green mechanofluorochromic transition with the notable blue shift of 85 nm was noticed, and the yellow-green to yellow bathochromic mechanofluorochromic response was observed after vigorous grinding. Therefore, fluorogen <strong>1</strong> showcased an unfrequent bidirectional tricolored mechanofluorochromism with a blue shift followed by a red shift. As for luminogens <strong>2</strong>–<strong>4</strong> exhibited diverse two-color reversible red-shifted mechanofluorochromic responses. Furthermore, their mechanochromic emissive mechanisms of <strong>1</strong>–<strong>4</strong> were investigated by X-ray powder diffraction tests.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140902"},"PeriodicalIF":4.0,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142748105","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 interaction of food preservatives with glycosylated DNA: In vitro assessment and computational studies","authors":"Leila Emami ,&nbsp;Somayeh Hoshyar ,&nbsp;Samaneh Bina ,&nbsp;Fateme Zare ,&nbsp;Pegah Mardaneh ,&nbsp;Marziyeh Haghshenas ,&nbsp;Alireza Poustforoosh ,&nbsp;Negar Firouzabadi ,&nbsp;Marzieh Rashedinia","doi":"10.1016/j.molstruc.2024.140824","DOIUrl":"10.1016/j.molstruc.2024.140824","url":null,"abstract":"<div><div>This work aims to evaluate the interaction between sodium benzoate (SB), potassium sorbate (PS), and sodium dihydrogen citrate (CIT) as food preservatives, individually, as well as in combinations of two and three, with DNA and glycosylation DNA to determine the allowable amount of food additive consumption to mitigate potential harm to human health. Various techniques including UV-Vis absorption, fluorescence spectroscopy, DNA amadori product formation, and agarose gel electrophoresis, were employed to observe these interactions. Furthermore, pioneering molecular docking and molecular dynamics simulations were performed to gain deeper insights into the interactions between these preservative compounds and DNA. It is also noteworthy that there have been no documented biological or computational studies concerning citrate. The results revealed that all three food preservatives could interact with DNA, leading to conformational changes as indicated by increased absorption and fluorescence intensity. Both SB and PS were found to damage the DNA structure and promote the formation of DNA Amadori products. Moreover, all treatment groups exhibited a decrease in migration speed on the agarose gel, suggesting binding to DNA and alterations in the supercoiled form of DNA structure. Interestingly, the groups treated with citrate showed a smeared appearance, DNA strand fragmentation, and cleavage. Molecular docking complemented the <em>in vitro</em> achievement that SB, PS, and CIT could interact with DNA. DFT analysis showed that CIT exhibited the best thermodynamic and kinetic stability compared to other food additives.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140824"},"PeriodicalIF":4.0,"publicationDate":"2024-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757519","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":"Comparative analysis of thermally evaporated nanoscale CdS thin film's structural, morphological, optical and nanomechanical properties","authors":"Shailendra Kumar Gaur ,&nbsp;Ashwani Chaudhary ,&nbsp;Qasim Murtaza ,&nbsp;R.S. Mishra","doi":"10.1016/j.molstruc.2024.140850","DOIUrl":"10.1016/j.molstruc.2024.140850","url":null,"abstract":"<div><div>CdS nanoscale thin films were deposited on glass substrates at 1, 5 and 10 Å/s deposition rates by thermal evaporation process. The structural, morphological, compositional, optical and nanomechanical properties of CdS thin films were analyzed by X-ray diffraction (XRD), atomic force microscopy (AFM), scanning electron microscopy (SEM), energy dispersive x-ray (EDX), UV-vis spectrophotometer and nanoindentation. XRD diffractogram indicate that the deposited CdS thin films have hexagonal structure with preferred orientation towards (002) plane and nearly stoichiometric composition. Various crystal structure parameters like lattice constant, crystallite size, defect density, dislocation density, lattice strain, number of crystallite per unit surface, stacking fault were determined. From XRD results, the calculated crystal structure parameters such as the crystallite size, microstrain and defect density were in the range of 20.4-14.7 nm, 7.74-10.62 and 2.3-4.52 × 10¹¹ lines/cm², at 1, 5 and 10 Å/s deposition rates, respectively .The AFM images indicated that the film's rms surface roughnesses were 2.73 nm, 2.94 nm and 3.18 nm at 1, 5 and 10 Å/s, respectively. The SEM images indicated that the films were uniform, continuous and defect free. The EDX examination revealed that at 1 Å/s deposition rate the film was nearly stoichiometic. The optical band gaps were determined to be in the range of 2.37-2.43 eV. Nanoindentation tests evaluated the hardness, Young's modulus, creep behavior and strain rate of CdS films. Hardness evaluated to be 0.14-1.48 GPa, 0.15-2.46 GPa, and 0.21-2.55 GPa at 1,5 and 10 Å/s deposition rate, respectively for 20-50 µN load. The Young's modulus decreases 1-5 Å/s deposition rate and becomes almost constant 5-10 Å/s deposition rate at 70 µN load. The characterization of CdS thin film recommend it as a favorable window layer in applications like photovoltaic, optoelectronic, thermoelectric and solar cells.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1324 ","pages":"Article 140850"},"PeriodicalIF":4.0,"publicationDate":"2024-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142757526","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}