{"title":"碳烯和硅烯作为氢键受体","authors":"Ibon Alkorta, José Elguero","doi":"10.1021/jp9623857","DOIUrl":null,"url":null,"abstract":"<p >A theoretical study of the capability of carbenes and silylenes as hydrogen bond (HB) acceptors has been carried out. The complexes formed by singlet H<sub>2</sub>C<b>:</b>, H<sub>2</sub>Si<b>:</b>, and F<sub>2</sub>C<b>:</b>, as electron donors, and HF, HCN, H<sub>2</sub>O, NH<sub>3</sub>, and CH<sub>3</sub><sup>+</sup>, as electron acceptors, have been analyzed. The calculations have been carried out using the 6-31G** and 6-311++G** at the HF, MP2, and MP4 levels of theory. The topology of the electron density of the HB complexes has been characterized using the AIM methodology. The results show that carbenes are good electron donors as indicated by the large interaction energies and electron densities on the HB critical bonds. </p>","PeriodicalId":58,"journal":{"name":"The Journal of Physical Chemistry ","volume":"100 50","pages":"19367–19370"},"PeriodicalIF":2.7810,"publicationDate":"1996-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1021/jp9623857","citationCount":"59","resultStr":"{\"title\":\"Carbenes and Silylenes as Hydrogen Bond Acceptors\",\"authors\":\"Ibon Alkorta, José Elguero\",\"doi\":\"10.1021/jp9623857\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >A theoretical study of the capability of carbenes and silylenes as hydrogen bond (HB) acceptors has been carried out. The complexes formed by singlet H<sub>2</sub>C<b>:</b>, H<sub>2</sub>Si<b>:</b>, and F<sub>2</sub>C<b>:</b>, as electron donors, and HF, HCN, H<sub>2</sub>O, NH<sub>3</sub>, and CH<sub>3</sub><sup>+</sup>, as electron acceptors, have been analyzed. The calculations have been carried out using the 6-31G** and 6-311++G** at the HF, MP2, and MP4 levels of theory. The topology of the electron density of the HB complexes has been characterized using the AIM methodology. The results show that carbenes are good electron donors as indicated by the large interaction energies and electron densities on the HB critical bonds. </p>\",\"PeriodicalId\":58,\"journal\":{\"name\":\"The Journal of Physical Chemistry \",\"volume\":\"100 50\",\"pages\":\"19367–19370\"},\"PeriodicalIF\":2.7810,\"publicationDate\":\"1996-12-12\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1021/jp9623857\",\"citationCount\":\"59\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The Journal of Physical Chemistry \",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/jp9623857\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry ","FirstCategoryId":"1","ListUrlMain":"https://pubs.acs.org/doi/10.1021/jp9623857","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
A theoretical study of the capability of carbenes and silylenes as hydrogen bond (HB) acceptors has been carried out. The complexes formed by singlet H2C:, H2Si:, and F2C:, as electron donors, and HF, HCN, H2O, NH3, and CH3+, as electron acceptors, have been analyzed. The calculations have been carried out using the 6-31G** and 6-311++G** at the HF, MP2, and MP4 levels of theory. The topology of the electron density of the HB complexes has been characterized using the AIM methodology. The results show that carbenes are good electron donors as indicated by the large interaction energies and electron densities on the HB critical bonds.
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