Journal of Sulfur Chemistry最新文献_第10页

Assessing the sensing performance of a decorated B22 nanocluster for SO2 gas detection: an in silico study 评估用于二氧化硫气体检测的装饰 B22 纳米团簇的传感性能：一项模拟研究

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2024-01-01 DOI: 10.1080/17415993.2023.2272008

Saeedeh Kamalinahad , Esmail Vessally

{"title":"Assessing the sensing performance of a decorated B22 nanocluster for SO2 gas detection: an in silico study","authors":"Saeedeh Kamalinahad , Esmail Vessally","doi":"10.1080/17415993.2023.2272008","DOIUrl":"10.1080/17415993.2023.2272008","url":null,"abstract":"<div>This study utilized DFT calculations to evaluate the interaction between SO2 gas and the surface of a B22 nanocluster decorated with Sc and Ti atoms as a chemical sensor. The optimized and electronic characteristics of pristine B22 and SO2 gas revealed that the pristine B22 was not a good candidate for sensing SO2 gas, and its electrical properties were not significantly altered. To improve the sensing properties of the B22 nanocluster, a decoration strategy was employed using Sc and Ti atoms. The results demonstrated that promising outcomes were achieved by decorating the B22 nanocluster with these metal atoms. After full optimization, two stable configurations were obtained between SO2 gas and the M/B22 structure; S7 (resulting from the interaction between Sc/B22 and SO2 gas) and S8 (resulting from the interaction between Ti/B22 and SO2 gas), with Eads values of −24.89 and −22.45 kcal/mol using the PBE/6-311G(d) level of theory, respectively. The electronic properties of the M/B22 structure were significantly altered after the adsorption of the SO2 molecule. The energy gap between HOMO and LUMO orbitals of S7 and S8 configurations was changed, which could be used as a chemical signal. Ultimately, we concluded that the M/B22 structure decorated with Sc and Ti atoms could be a potential sensor for the detection of SO2 gas.</div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"45 1","pages":"Pages 24-41"},"PeriodicalIF":2.1,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135218185","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis, spectroscopic characterization and anticancer potential studies of organoruthenium(II) arene dithiocarbamate complexes 有机钌（II）炔二硫代氨基甲酸酯配合物的合成、光谱特性和抗癌潜力研究

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2024-01-01 DOI: 10.1080/17415993.2023.2253343

Athandwe M. Paca , Saheed O. Benson , Amos A. Fatokun , Peter A. Ajibade

{"title":"Synthesis, spectroscopic characterization and anticancer potential studies of organoruthenium(II) arene dithiocarbamate complexes","authors":"Athandwe M. Paca , Saheed O. Benson , Amos A. Fatokun , Peter A. Ajibade","doi":"10.1080/17415993.2023.2253343","DOIUrl":"10.1080/17415993.2023.2253343","url":null,"abstract":"<div>Four organoruthenium(II) arene dithiocarbamate complexes: RuCl(piperidine dithiocarbamate)(p-cymene), C1; RuCl(1-phenylpiperazine dithiocarbamate)(p-cymene), C2, RuCl(ethylphenyl dithiocarbamate)(p-cymene), C3; RuCl(4-benzylpiperidine dithiocarbamate)(p-cymene), C4 were synthesized and characterized by elemental analysis, UV-Vis, FTIR, NMR and mass spectroscopic techniques. Spectroscopic data indicate that the complexes are four coordinate tetrahedral geometry consisting of one dithiocarbamato anion, p-cymene and a chlorido ligand around the ruthenium(II) ion. The dithiocarbamato anions coordinate the ruthenium(II) ions isobidentately. The cytotoxic effects of the compounds were assessed against human cervical cancer (HeLa) and human lung fibroblast (MRC5-SV2) cell lines using the 3-(4,5-dimethylthiazol-2-yl)−2,5-diphenyl tetrazolium bromide (MTT) assay. Only two compounds, C1 and C3 showed potent cytotoxicity after 48 h treatment. C1 was the most potent, with IC50 values of 6.7 ± 2.3 µM and 8.1 ± 0.8 µM against the HeLa and MRC5-SV2 cells, respectively, while C3 had IC50 values of 11.5 ± 3.1 µM and 10.3 ± 1.3 µM, respectively. Remarkably, compared to cisplatin (used as the reference anticancer drug), C1 was twice more potent against HeLa cells and more than five times more potent against MRC5-SV2 cells, while C3 was nearly equipotent with cisplatin against HeLa cells but five times more potent against MRC5-SV2 cells. These two compounds exhibited good potential as anticancer agents, thus warranting further studies.</div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"45 1","pages":"Pages 12-23"},"PeriodicalIF":2.1,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"136080658","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Thiosemicarbazone Schiff base ligands and their complexes with nickel, palladium and platinum show anticancer and antibacterial activities 硫代氨基甲酸席夫碱配体及其与镍、钯和铂的配合物显示出抗癌和抗菌活性

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2024-01-01 DOI: 10.1080/17415993.2023.2255711

Md. Azharul Arafath

{"title":"Thiosemicarbazone Schiff base ligands and their complexes with nickel, palladium and platinum show anticancer and antibacterial activities","authors":"Md. Azharul Arafath","doi":"10.1080/17415993.2023.2255711","DOIUrl":"10.1080/17415993.2023.2255711","url":null,"abstract":"<div>The thiosemicarbazone containing polydentate Schiff base ligand is attracting interest in the field of coordination and biological application. The metal complexes exhibited stronger activity than free ligands against both cancer and bacteria due to the greater lipophilicity of complexes. These ligands possess hard and soft base S-N-O coordinating sites, which participate in chelation simultaneously with metal ions. These ligands could coordinate to transition metals through various modes. The paper focuses on the coordination of the thiosemicarbazone Schiff base ligands with nickel, palladium, and platinum metal ions to generate biologically active complexes. Both the ligands and the metals have strong biological properties. So, the most important biological activities, particularly anticancer and antibacterial are considered in the study. There is a lot of scientific data available regarding Schiff base ligands and their transition metal complexes. Still, our study collects more informative data, from the past to date, of Schiff base thiosemicarbazone ligands and their complexes. The nickel complex showed higher activity than cisplatin against Hela cancer cell, HCT 116 with IC50 of 7.9 ± 0.2 µM and 10.1 ± 0.09 µM respectively. These types of compounds could be used as potential medicinal agents in the near future against various lethal diseases.</div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"45 1","pages":"Pages 138-171"},"PeriodicalIF":2.1,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135982423","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Benzenesulfonamide based 1,3,4-oxadiazole derivatives: synthesis, pharmacokinetic property prediction, bovine carbonic anhydrase activity and molecular docking studies 苯磺酰胺基 1,3,4-恶二唑衍生物：合成、药代动力学特性预测、牛碳酸酐酶活性和分子对接研究

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2024-01-01 DOI: 10.1080/17415993.2023.2257822

E. Alpınar , M. O. Kaya , Ö. Güleç , T. Demirci , Y. Kaya , M. Arslan

{"title":"Benzenesulfonamide based 1,3,4-oxadiazole derivatives: synthesis, pharmacokinetic property prediction, bovine carbonic anhydrase activity and molecular docking studies","authors":"E. Alpınar , M. O. Kaya , Ö. Güleç , T. Demirci , Y. Kaya , M. Arslan","doi":"10.1080/17415993.2023.2257822","DOIUrl":"10.1080/17415993.2023.2257822","url":null,"abstract":"<div>Sulphur-containing compounds are highly significant as they can possess a variety of biological activities that make them useful for pharmacological purposes and for the mechanism by which drugs such as antibiotics bind to and disrupt bacterial cell walls. In this study, novel thioalkyl substituted-1,3,4 oxadiazole-bearing sulfonamide compounds have been successfully synthesized and characterized by 1HNMR, 13CNMR, IR and elemental analysis. The effects of different thioalkyl groups on the 1,3,4 oxadiazole group, the IC50 value for Bovine Carbonic Anhydrase (BCA) found by in vitro, density functional theory (DFT) calculations, pharmacokinetics prediction and molecular docking are aimed to reveal the interactions on BCA. Firstly, pharmacokinetic predictions of thioalkyl substituted 1,3,4-oxadiazole compounds were generated to predict their potential hazards. Secondly, the predicted molecular docking data and 2D interaction were analyzed based on the best configuration from DFT optimization. Finally, the inhibition against BCA was analyzed in vitro and compared with the theoretical data. The compound (5o) has the best value such as IC50 = 51.80 µM, HOMO–LUMO (ΔE 4.488 Ev), ΔG −7.69 kcal/mol, Full fitness −2152.72 FF and predicted toxicity results showed no significant results except hepatotoxicity.</div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"45 1","pages":"Pages 65-83"},"PeriodicalIF":2.1,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135094087","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Thiourea-based low molecular-mass organogelators from (+)-dehydroabietylamine 基于硫脲的(+)-脱氢枞胺低分子质量有机凝胶

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2023-11-02 DOI: 10.1080/17415993.2023.2226785

Afsheen Afsar , Muhammad Naveed Javed , Imran Ali Hashmi , Shoaib Muhammad , Ahmed Bari , Firdous Imran Ali

{"title":"Thiourea-based low molecular-mass organogelators from (+)-dehydroabietylamine","authors":"Afsheen Afsar , Muhammad Naveed Javed , Imran Ali Hashmi , Shoaib Muhammad , Ahmed Bari , Firdous Imran Ali","doi":"10.1080/17415993.2023.2226785","DOIUrl":"10.1080/17415993.2023.2226785","url":null,"abstract":"<div><div>Three new thiourea-based thermo-reversible, low molecular weight organogelators (LMOGs) 3-5 have been synthesized using (+)-Dehydroabietylamine (DAA, a tricyclic diterpene) employing DLS (Diterpene-Linker-spacer) strategy. (+) DAA was converted into isothiocynates through a cascade of reactions and cross-coupled with primary amines to furnish thiourea 3-5 with respective spacers. The structures of gelators 3-5 were confirmed through 1H-NMR and 13C-NMR spectroscopy, high-resolution electron spray ionization mass spectrometry (HRESI–MS, positive mode) and FTIR spectroscopy. Gelation potential of gelators 3-5 was investigated through inverted test tube method and sol–gel transition measured by ball-dropping method. The results revealed that unbranched alkyl groups furnish gelation and their gelation ability increases with increasing spacer length. Gelator 5 with dodecyl chain found to be excellent gelator that can gelate hexane (spontaneously), toluene, methanol, ethanol, petrol, and diesel. Morphology of gels was studied though scanning electron microscopy exhibiting fibrillar to lamellar structure with a thickness in the range of 9.5 nm to 5.0 μm with increasing length of spacer.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"44 6","pages":"Pages 633-645"},"PeriodicalIF":2.1,"publicationDate":"2023-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44119775","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The optimization of the adsorption desulfurization process for dibenzothiophene in a model oil using different ratios of hybrid MOF: AC micro adsorbers MOF:AC混合微吸附剂对模型油中二苯并噻吩吸附脱硫过程的优化

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2023-11-02 DOI: 10.1080/17415993.2023.2241594

Yousif Mustafa Salih

{"title":"The optimization of the adsorption desulfurization process for dibenzothiophene in a model oil using different ratios of hybrid MOF: AC micro adsorbers","authors":"Yousif Mustafa Salih","doi":"10.1080/17415993.2023.2241594","DOIUrl":"10.1080/17415993.2023.2241594","url":null,"abstract":"<div><div>Elimination of the release of hazardous sulfur compounds into the environment is imperative, and achieving this requires the desulfurization of petroleum products using an effective method. Adsorption desulfurization is gaining as a cost-effective alternative to various other techniques. In this study, cobalt-based metal-organic framework (Co-MOF) and Hybrid MOF: AC adsorbers were prepared using various ratios through the solvothermal method. The objective was to determine the optimal ratio for maximum removal of dibenzothiophene in a model oil through batch process adsorption. The adsorbers were characterized using FTIR, XRD, FESEM-EDS, and N2 adsorption-desorption analysis. The results indicated that a ratio of 1:5 MOF: AC achieved a 98% removal (147.57 mg/g) of DBT among (MOF, AC, 1:1 MOF: AC, 1:2 MOF: AC, and 1:10 MOF: AC) due to its optimal number of active sites and surface area. Furthermore, the optimal conditions for maximum DBT adsorption were a dosage of 0.1 g and a contact time of 2 h. The kinetic study of the adsorber showed conformity with a pseudo-first-order model.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"44 6","pages":"Pages 694-711"},"PeriodicalIF":2.1,"publicationDate":"2023-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47456188","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Serendipitous discovery of a regioselective synthesis of novel benzoyloxy substituted phenyl/benzyl-sulfanyl/selenylbisesters, 3-benzoyloxy-3-(phenylsulfanyl)-β-lactams and their antimicrobial evaluation 偶然发现的新型苯甲酰氧基取代苯基/苯基磺酰/硒基双酯，3-苯甲酰氧基-3-(苯基磺酰)-β-内酰胺的区域选择性合成及其抗菌评价

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2023-11-02 DOI: 10.1080/17415993.2023.2233652

Dipika Narula , Shamsher S. Bari , Gulab Singh , Rajni Sharma , Ankita Garg , Aman Bhalla

{"title":"Serendipitous discovery of a regioselective synthesis of novel benzoyloxy substituted phenyl/benzyl-sulfanyl/selenylbisesters, 3-benzoyloxy-3-(phenylsulfanyl)-β-lactams and their antimicrobial evaluation","authors":"Dipika Narula , Shamsher S. Bari , Gulab Singh , Rajni Sharma , Ankita Garg , Aman Bhalla","doi":"10.1080/17415993.2023.2233652","DOIUrl":"10.1080/17415993.2023.2233652","url":null,"abstract":"<div><div>The regioselective benzoyloxylation process involves stirring a mixture of phenyl/benzyl-sulfanyl/selenylethanoate 1a-c with appropriate oxidant [benzoyl peroxide (BPO) 2a/ m-chloroperbenzoic acid (m-CPBA) 2b /bis(p-methoxybenzoyl peroxide) (BPM-BPO) 2c] under catalysis of hydrated copper acetate in toluene at 60 °C/RT. Regioselective C–H functionalization of esters 1a-c leads to benzoyloxy substituted phenyl/benzyl-sulfanyl/selenylbisesters 3a-g in good to excellent yields (80–95%). Variably substituted trans-3-phenylsulfanyl-β-lactams 4 employed for C3-H functionalization with BPO 2a generates diastereoisomeric mixture of trans- and cis-3-benzoyloxy-3-(phenylsulfanyl)-β-lactams 5 and 6 as major and minor isomers after efficient column chromatographic purification. The structural confirmation was done using IR, 1H NMR, 13C NMR, DEPT-90 NMR spectroscopic analysis and CHNS elemental analysis. In vitro antibacterial and antifungal evaluations on bisesters suggest benzylselenyl-bisester 3c as potent antimicrobial agent. Out of trans- and cis-3-benzoyloxy-β-lactams 5a and 6a, the trans isomer 5a was active against all microbial strains whereas the cis isomer 6a was completely inactive.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"44 6","pages":"Pages 712-732"},"PeriodicalIF":2.1,"publicationDate":"2023-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44206955","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Nanomagnetic NH2·MIL-101(Fe)/ED as a new highly efficient catalyst for the synthesis of thiopyran and oxospiro-indolinethiopyran derivatives 纳米磁性NH2·MIL-101（Fe）/ED作为合成硫吡喃和氧螺吲哚啉硫吡喃衍生物的新型高效催化剂

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2023-11-02 DOI: 10.1080/17415993.2023.2207706

F. Matloubi Moghaddam , Bagher Aghamiri , Aida Yazdani Motlagh , Atefeh Jarahiyan

{"title":"Nanomagnetic NH2·MIL-101(Fe)/ED as a new highly efficient catalyst for the synthesis of thiopyran and oxospiro-indolinethiopyran derivatives","authors":"F. Matloubi Moghaddam , Bagher Aghamiri , Aida Yazdani Motlagh , Atefeh Jarahiyan","doi":"10.1080/17415993.2023.2207706","DOIUrl":"10.1080/17415993.2023.2207706","url":null,"abstract":"<div><div>In this publication, we reported an efficient MOF-based catalytic system for the synthesis of thiopyran and oxospiro-indolinethiopyran derivatives. For the first time, magnetic NH2.MIL-101(Fe)/ED was synthesized through anchoring FeCl3 on CoFe2O4 magnetic nanoparticles surface and then 2-aminoterphthalic acid was used to form MOF structure. In the final step, metal centers were modified with ethylenediamine (ED). Different techniques such as Fourier transmission infrared spectroscopy, X-ray diffraction, Field emission scanning electron microscopy, Transmission electron microscopy, Brunauer–Emmett–Teller analysis, and Thermogravimetric analysis were used to characterize the catalyst structure. Also using X-ray crystallography, the structure of the final product was determined. Nanomagnetic NH2.MIL-101(Fe)/ED gave us a satisfactory answer, affording the corresponding products with high to excellent yields (up to 93% yield). It seems that among the other available procedures, this catalytic system provided higher final product yields which result from the superior activity of this synthesized catalyst.</div><div> Highlights <ul><li><div>Designing an efficient basic metal-organic framework catalyst.</div></li><li><div>Novel MOF-based catalytic system for scalable and high-yielding synthesis of thiopyran and oxospiro-indolinethiopyran derivatives.</div></li><li><div>Easy access to important classes of building blocks.</div></li><li><div>Simple work-up procedure, clean reaction profiles and excellent product yields.</div></li></ul> </div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"44 6","pages":"Pages 666-682"},"PeriodicalIF":2.1,"publicationDate":"2023-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47898511","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Recent developments in the greener approaches for the dithioacetalization of carbonyl compounds 羰基化合物二硫代乙醛化的绿色方法的最新进展

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2023-11-02 DOI: 10.1080/17415993.2023.2239416

Babli Roy

引用次数: 0

DFT study of the adsorption of simple organic sulfur gases on g-C3N4; periodic and non-periodic approaches g-C3N4吸附简单有机硫气体的DFT研究周期和非周期方法

IF 2.1 3区化学

Journal of Sulfur Chemistry Pub Date : 2023-11-02 DOI: 10.1080/17415993.2023.2209687

Esmail Vessally , Mehdi Hosseinali , Mohammad Reza Poor Heravi , Bagher Mohammadi

{"title":"DFT study of the adsorption of simple organic sulfur gases on g-C3N4; periodic and non-periodic approaches","authors":"Esmail Vessally , Mehdi Hosseinali , Mohammad Reza Poor Heravi , Bagher Mohammadi","doi":"10.1080/17415993.2023.2209687","DOIUrl":"10.1080/17415993.2023.2209687","url":null,"abstract":"<div><div>In the present work, the adsorption of some simple organic sulfur gases (CS2, OCS, and CH3SH) on the g-C3N4 was studied using periodic and non-periodic density functional theory (DFT). PBE-D3/DNP and B3LYP-D3/6-31G(d) levels of theory were employed for periodic and non-periodic calculations, respectively. The calculated CS2, OCS, and CH3SH adsorption energies were obtained to be −4.35, −5.82, and −8.58 Kcal/mol. The interactions of simple organic sulfur gases with g-C3N4 were characterized by NBO second-order perturbation theory and quantum theory of atom in molecule (QTAIM). The bandgap energies and work function of g-C3N4 and its complexes with simple organic sulfur gases were extracted from their band structures. The CS2 and OCS adsorptions didn’t significantly alter the bandgap and work function of g-C3N4. Therefore, g-C3N4 is not a proper sensor for detecting CS2 and OCS. The bandgap and work function of g-C3N4 were averagely changed by 18% and 2.7%, respectively, after CH3SH adsorption. Accordingly, g-C3N4 may use as a suitable sensor for detecting CH3SH based on electronic conductivity and work function.</div></div>","PeriodicalId":17081,"journal":{"name":"Journal of Sulfur Chemistry","volume":"44 6","pages":"Pages 733-750"},"PeriodicalIF":2.1,"publicationDate":"2023-11-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41464892","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0