Residual charges on atoms in organic structures: A new method for the identification of conjugated systems and the evaluation of atomic charge distribution on them
{"title":"Residual charges on atoms in organic structures: A new method for the identification of conjugated systems and the evaluation of atomic charge distribution on them","authors":"Luca Baumer, Giordano Sala, Guido Sello ∗","doi":"10.1016/0898-5529(89)90011-0","DOIUrl":null,"url":null,"abstract":"<div><p>The extension of a previously described method for the evaluation of atomic charges in organic structures is presented. The application to conjugated and aromatic systems is considered. The identification of the atoms involved in the conjugation and their conjugative distances is afforded by a novel and straightforward method. Merging of the two algorithms for charge calculation is accomplished. The method is tested through calculation of several molecules and results are discussed.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 2","pages":"Pages 93-103"},"PeriodicalIF":0.0000,"publicationDate":"1989-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0898-5529(89)90011-0","citationCount":"10","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Tetrahedron Computer Methodology","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/0898552989900110","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 10
Abstract
The extension of a previously described method for the evaluation of atomic charges in organic structures is presented. The application to conjugated and aromatic systems is considered. The identification of the atoms involved in the conjugation and their conjugative distances is afforded by a novel and straightforward method. Merging of the two algorithms for charge calculation is accomplished. The method is tested through calculation of several molecules and results are discussed.
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