{"title":"Residual charges on atoms in organic structures: Molecules containing charged and backdonating atoms","authors":"Luca Baumer, Giordano Sala, Guido Sello ∗","doi":"10.1016/0898-5529(89)90012-2","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 structures containing charged atoms is considered. A search for the atoms involved in the initial distribution of the charge is afforded extending a method previously described. Bond orders are changed according to the existence of canonical forms. The problem of backdonating atoms is analyzed and discussed and a possible solution is presented. The method is tested through calculation on several molecules and results are discussed. This program is included on disk in this issue.</p></div>","PeriodicalId":101214,"journal":{"name":"Tetrahedron Computer Methodology","volume":"2 2","pages":"Pages 105-118"},"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)90012-2","citationCount":"8","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Tetrahedron Computer Methodology","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/0898552989900122","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 8
Abstract
The extension of a previously described method for the evaluation of atomic charges in organic structures is presented. The application to structures containing charged atoms is considered. A search for the atoms involved in the initial distribution of the charge is afforded extending a method previously described. Bond orders are changed according to the existence of canonical forms. The problem of backdonating atoms is analyzed and discussed and a possible solution is presented. The method is tested through calculation on several molecules and results are discussed. This program is included on disk in this issue.