{"title":"“电荷转移”分子间键的理论研究四。涉及硫原子的键","authors":"J. La Grange, G. Leroy, G. Louterman-Leloup","doi":"10.1016/0001-8716(76)80027-2","DOIUrl":null,"url":null,"abstract":"<div><p>A theoretical study of the intermolecular complexes H<sub>2</sub>S … Cl<sub>2</sub> and NH<sub>3</sub> … SO<sub>2</sub>, where the sulphur is a “donor” or “acceptor”, respectively, has been carried out. All calculations were performed by Roothaan's method using the computer program GAUSSIAN-70 with an STO-3G basis set. The theoretical results are used to show the existence of stable complexes and to define their characteristics. Charge transfer towards the “acceptor” is weak (Cl<sub>2</sub>) or zero (SO<sub>2</sub>) but the polarization of the compound is important.</p></div>","PeriodicalId":100050,"journal":{"name":"Advances in Molecular Relaxation Processes","volume":"9 1","pages":"Pages 15-28"},"PeriodicalIF":0.0000,"publicationDate":"1976-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0001-8716(76)80027-2","citationCount":"1","resultStr":"{\"title\":\"Étude théorique des liaisons intermoléculaires par “transfert de charge” IV. Les liaisons faisant intervenir l'atome de soufre\",\"authors\":\"J. La Grange, G. Leroy, G. Louterman-Leloup\",\"doi\":\"10.1016/0001-8716(76)80027-2\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>A theoretical study of the intermolecular complexes H<sub>2</sub>S … Cl<sub>2</sub> and NH<sub>3</sub> … SO<sub>2</sub>, where the sulphur is a “donor” or “acceptor”, respectively, has been carried out. All calculations were performed by Roothaan's method using the computer program GAUSSIAN-70 with an STO-3G basis set. The theoretical results are used to show the existence of stable complexes and to define their characteristics. Charge transfer towards the “acceptor” is weak (Cl<sub>2</sub>) or zero (SO<sub>2</sub>) but the polarization of the compound is important.</p></div>\",\"PeriodicalId\":100050,\"journal\":{\"name\":\"Advances in Molecular Relaxation Processes\",\"volume\":\"9 1\",\"pages\":\"Pages 15-28\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1976-10-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/0001-8716(76)80027-2\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Advances in Molecular Relaxation Processes\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/0001871676800272\",\"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/0001871676800272","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Étude théorique des liaisons intermoléculaires par “transfert de charge” IV. Les liaisons faisant intervenir l'atome de soufre
A theoretical study of the intermolecular complexes H2S … Cl2 and NH3 … SO2, where the sulphur is a “donor” or “acceptor”, respectively, has been carried out. All calculations were performed by Roothaan's method using the computer program GAUSSIAN-70 with an STO-3G basis set. The theoretical results are used to show the existence of stable complexes and to define their characteristics. Charge transfer towards the “acceptor” is weak (Cl2) or zero (SO2) but the polarization of the compound is important.
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