{"title":"有机结构中原子上的剩余电荷:一种识别共轭体系和评价共轭体系上原子电荷分布的新方法","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":"{\"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}","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}
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
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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