{"title":"CNDO/2分子轨道计算与π电子给体的氢键和电荷转移相互作用","authors":"A.S.N. Murthy, P.L. Prasad, Surjit Singh","doi":"10.1016/0001-8716(76)80008-9","DOIUrl":null,"url":null,"abstract":"<div><p>CNDO/2 calculations for hydrogen bond interaction of H<sub>2</sub>0 and HF and the charge transfer interaction of chlorine with benzene have been carried out. While the dissociation energies for hydrogen bond interactions are satisfactory, they are large for charge transfer interactions. The axial model for the chlorinebenzene interaction has been found to be more stable.</p></div>","PeriodicalId":100050,"journal":{"name":"Advances in Molecular Relaxation Processes","volume":"8 1","pages":"Pages 63-66"},"PeriodicalIF":0.0000,"publicationDate":"1976-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0001-8716(76)80008-9","citationCount":"4","resultStr":"{\"title\":\"CNDO/2 Molecular orbital calculations on hydrogen bond and charge transfer interactions with π-electron donors\",\"authors\":\"A.S.N. Murthy, P.L. Prasad, Surjit Singh\",\"doi\":\"10.1016/0001-8716(76)80008-9\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>CNDO/2 calculations for hydrogen bond interaction of H<sub>2</sub>0 and HF and the charge transfer interaction of chlorine with benzene have been carried out. While the dissociation energies for hydrogen bond interactions are satisfactory, they are large for charge transfer interactions. The axial model for the chlorinebenzene interaction has been found to be more stable.</p></div>\",\"PeriodicalId\":100050,\"journal\":{\"name\":\"Advances in Molecular Relaxation Processes\",\"volume\":\"8 1\",\"pages\":\"Pages 63-66\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1976-03-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/0001-8716(76)80008-9\",\"citationCount\":\"4\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Advances in Molecular Relaxation Processes\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/0001871676800089\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Advances in Molecular Relaxation Processes","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/0001871676800089","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
CNDO/2 Molecular orbital calculations on hydrogen bond and charge transfer interactions with π-electron donors
CNDO/2 calculations for hydrogen bond interaction of H20 and HF and the charge transfer interaction of chlorine with benzene have been carried out. While the dissociation energies for hydrogen bond interactions are satisfactory, they are large for charge transfer interactions. The axial model for the chlorinebenzene interaction has been found to be more stable.
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