Journal of Theoretical & Computational Chemistry最新文献

{"title":"Catechin and Epicatechin. What’s the More Reactive?","authors":"Essoh Akpa Eugène, N’guessan Boka Robert, Adenidji Ganiyou, Yapo Kicho Denis, A. Ané, Bamba El Hadji Sawaliho","doi":"10.4236/cc.2022.102003","DOIUrl":"https://doi.org/10.4236/cc.2022.102003","url":null,"abstract":"Catechin and epicatechin are two isomeric flavonoids. Despite the vital properties highlighted by numerous scientific studies, very little data is available on the intrinsic reactivity of these compounds. To provide more details on the stability and reactivity of catechin and epicatechin, this study is performed by means of theoretical calculation methods. For this purpose, geometry optimizations and frequency calculations at the B3LYP/6-31 + G (d, p) level of theory has been carried out and Natural Bond Orbital (NBO) analysis and VEDA (Vibrational Energy Distribution Analysis). The geometric and energy parameters and NBO analysis show that catechin appears more stable than epicatechin. The hydroxyl group position on the ring C of the catechol structure represents a factor that influences this relative stability. The global and local reactivity parameters reveal that epicatechin becomes more reactive than catechin. They indicate that their hydroxyl groups correspond to their most receptive sites. Fukui indices, VEDA and acidity study establish that O28–H29 remains the most reactive.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2022-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85932791","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"12 Investigating the biological actions of some Schiff bases using density functional theory study","authors":"T. Yusuf, E. Akintemi, S. Olagboye, G. Tolufashe","doi":"10.1515/9783110682045-012","DOIUrl":"https://doi.org/10.1515/9783110682045-012","url":null,"abstract":"","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2021-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80399408","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"2 Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering","authors":"F. Opoku, P. P. Govender","doi":"10.1515/9783110682045-002","DOIUrl":"https://doi.org/10.1515/9783110682045-002","url":null,"abstract":"","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2021-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89591325","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Index","authors":"","doi":"10.1515/9783110682045-014","DOIUrl":"https://doi.org/10.1515/9783110682045-014","url":null,"abstract":"","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2021-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80639566","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2019)","authors":"P. Ramasami","doi":"10.1515/9783110682045-202","DOIUrl":"https://doi.org/10.1515/9783110682045-202","url":null,"abstract":"A virtual conference on computational science (VCCS-2019) was organized online from 1 to 31 August 2019. This was the seventh virtual conference which was started in 2013. The month of August was chosen to commemorate the birth anniversary of Erwin Schrödinger, the father of quantum mechanics, on 12 August. There were 40 presentations for the virtual conference with 110 participants from 25 countries. A secured platform was used for virtual interactions of the participants. After the virtual conference, there was a call for full papers to be considered for publication in the conference proceedings. Manuscripts were received and they were processed and reviewed as per the policy of De Gruyter. This book is a collection of the thirteen accepted manuscripts based on the use of computational chemistry methods. These manuscripts cover a range of topics from fundamental to applied science. Parlak et al investigated the structural and spectroscopic properties of 3-halogenobenzaldehydes using DFT and TDDFT simulations. Francis and Govender studied photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering. Sekar et al explored fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor using DFT, TDDFT and nonlinear optical methods. Sekar and Shinde did comparative studies of the ESIPT and azo-hydrazone tautomerism in naphthalene based fluorescent acid azo dyes by DFT computations. Olasegun et al examined the efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells. Oluwasegun et al analysed the inhibitory potential of the oxypeucedanin, which has anti-tumour activity against human prostate carcinoma DU145 cells, by computation docking studies. Ambrose et al provides a mechanistic insight into interactions between thiazolidinedones derivatives and PTP-1B through combination of three dimensional quantity structural-activity relationship and molecular docking. Kuznetsov reviewed research of nanocomposites based on graphene quantum dots. Oloba-Whenu et al studied the reaction of 3,5-dinitroethoxypyridine and 3,5-dinitromethoxypyridine with piperidine using DFT method. Alabi et al synthesised, characterized and 1,3-bis [(E)-furan-2-yl) methylene] urea and 1,3-bis [(E)-furan-2-yl) methylene] thiourea and they complemented the experimental research using DFT method. Bilonda and Mammino reports on the computational studies of biologically active alkaloids of plant origin. Yusuf et al investigated the biological actions of some Schiff bases using DFT method. Ntie-Kang reviewed molecular mechanics approaches for rational drug design with a special emphasis on the role of force fields and solvation models. I hope that these chapters will add to literature and they will be useful references for researchers.","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2021-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79497717","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"8 Review of research of nanocomposites based on graphene quantum dots","authors":"A. Kuznetsov","doi":"10.1515/9783110682045-008","DOIUrl":"https://doi.org/10.1515/9783110682045-008","url":null,"abstract":"","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2021-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91152306","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"7 Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes","authors":"A. Igunnu, G. Ambrose, T. Adigun","doi":"10.1515/9783110682045-007","DOIUrl":"https://doi.org/10.1515/9783110682045-007","url":null,"abstract":"","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2021-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78026522","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"1 Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations","authors":"C. Parlak, Berna Sümeyra Atan, L. Rhyman, P. Ramasami","doi":"10.1515/9783110682045-001","DOIUrl":"https://doi.org/10.1515/9783110682045-001","url":null,"abstract":"","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2021-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85078308","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Frontmatter","authors":"","doi":"10.1515/9783110682045-fm","DOIUrl":"https://doi.org/10.1515/9783110682045-fm","url":null,"abstract":"","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2021-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86690043","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"9 A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine","authors":"O. Oloba-Whenu, Idris O. Junaid, C. Isanbor","doi":"10.1515/9783110682045-009","DOIUrl":"https://doi.org/10.1515/9783110682045-009","url":null,"abstract":"","PeriodicalId":49976,"journal":{"name":"Journal of Theoretical & Computational Chemistry","volume":null,"pages":null},"PeriodicalIF":2.4,"publicationDate":"2021-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74888399","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}