{"title":"CNDO/2分子轨道对π氢键的研究","authors":"A.S.N. Murthy, G.R. Saini, Kamla Devi, S.B. Shah","doi":"10.1016/0001-8716(75)80029-0","DOIUrl":null,"url":null,"abstract":"<div><p>CNDO/2 molecular orbital calculations have been carried out on the hydrogen bonding of water and HF with the π-electrons of HCN, CH<sub>3</sub>CN, C<sub>2</sub>H<sub>4</sub>, C<sub>2</sub>H<sub>2</sub> and H<sub>2</sub>CO. The dissociation energies of hydrogen bonds with the π-electrons of the triple bond are higher than those with the double bond in H<sub>2</sub>CO. In the case of the interaction of water with HCN and CH<sub>3</sub>CN, the hydrogen bond energies with the lone pairs and π-electrons are about the same. For the interaction of HF with a nitrile and an isonitrile, the dissociation energies are comparable.</p></div>","PeriodicalId":100050,"journal":{"name":"Advances in Molecular Relaxation Processes","volume":"7 3","pages":"Pages 255-262"},"PeriodicalIF":0.0000,"publicationDate":"1975-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0001-8716(75)80029-0","citationCount":"4","resultStr":"{\"title\":\"CNDO/2 Molecular orbital studies on π hydrogen bonding\",\"authors\":\"A.S.N. Murthy, G.R. Saini, Kamla Devi, S.B. Shah\",\"doi\":\"10.1016/0001-8716(75)80029-0\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>CNDO/2 molecular orbital calculations have been carried out on the hydrogen bonding of water and HF with the π-electrons of HCN, CH<sub>3</sub>CN, C<sub>2</sub>H<sub>4</sub>, C<sub>2</sub>H<sub>2</sub> and H<sub>2</sub>CO. The dissociation energies of hydrogen bonds with the π-electrons of the triple bond are higher than those with the double bond in H<sub>2</sub>CO. In the case of the interaction of water with HCN and CH<sub>3</sub>CN, the hydrogen bond energies with the lone pairs and π-electrons are about the same. For the interaction of HF with a nitrile and an isonitrile, the dissociation energies are comparable.</p></div>\",\"PeriodicalId\":100050,\"journal\":{\"name\":\"Advances in Molecular Relaxation Processes\",\"volume\":\"7 3\",\"pages\":\"Pages 255-262\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1975-10-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/0001-8716(75)80029-0\",\"citationCount\":\"4\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Advances in Molecular Relaxation Processes\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/0001871675800290\",\"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/0001871675800290","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
CNDO/2 Molecular orbital studies on π hydrogen bonding
CNDO/2 molecular orbital calculations have been carried out on the hydrogen bonding of water and HF with the π-electrons of HCN, CH3CN, C2H4, C2H2 and H2CO. The dissociation energies of hydrogen bonds with the π-electrons of the triple bond are higher than those with the double bond in H2CO. In the case of the interaction of water with HCN and CH3CN, the hydrogen bond energies with the lone pairs and π-electrons are about the same. For the interaction of HF with a nitrile and an isonitrile, the dissociation energies are comparable.
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