{"title":"磷硼烷、三氟膦溴和三氟膦氧化物键合的从头算研究","authors":"I. H. Hillier, V. Saunders","doi":"10.1039/J19710000664","DOIUrl":null,"url":null,"abstract":"Ab initio SCF–MO calculations on PH3BH3, PF3BH3, and PF3O are described. In the borane complexes, the predominant mode of bonding involves σ-donation from the phosphine with very little π-back-bonding. In the oxide, both σ-donation and π-back-bonding are important, the latter involving to a large extent the 3d-phosphorus orbitals.","PeriodicalId":17321,"journal":{"name":"Journal of The Chemical Society A: Inorganic, Physical, Theoretical","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"1971-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"18","resultStr":"{\"title\":\"An ab initio study of the bonding in phosphine borane, trifluorophosphine broane and trifluorophosphine oxide\",\"authors\":\"I. H. Hillier, V. Saunders\",\"doi\":\"10.1039/J19710000664\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Ab initio SCF–MO calculations on PH3BH3, PF3BH3, and PF3O are described. In the borane complexes, the predominant mode of bonding involves σ-donation from the phosphine with very little π-back-bonding. In the oxide, both σ-donation and π-back-bonding are important, the latter involving to a large extent the 3d-phosphorus orbitals.\",\"PeriodicalId\":17321,\"journal\":{\"name\":\"Journal of The Chemical Society A: Inorganic, Physical, Theoretical\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1971-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"18\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of The Chemical Society A: Inorganic, Physical, Theoretical\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1039/J19710000664\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of The Chemical Society A: Inorganic, Physical, Theoretical","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1039/J19710000664","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
An ab initio study of the bonding in phosphine borane, trifluorophosphine broane and trifluorophosphine oxide
Ab initio SCF–MO calculations on PH3BH3, PF3BH3, and PF3O are described. In the borane complexes, the predominant mode of bonding involves σ-donation from the phosphine with very little π-back-bonding. In the oxide, both σ-donation and π-back-bonding are important, the latter involving to a large extent the 3d-phosphorus orbitals.
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