Abedien Zabardasti , Ali Kakanejadifard , Mozhgan Kikhaei , Mohammad Solimannejad
{"title":"O3与HNCO和HCNO团簇电子密度的理论研究和拓扑分析","authors":"Abedien Zabardasti , Ali Kakanejadifard , Mozhgan Kikhaei , Mohammad Solimannejad","doi":"10.1016/j.theochem.2010.08.015","DOIUrl":null,"url":null,"abstract":"<div><p>Ab initio and density functional calculations were used to analyze the O<sub>3</sub>–HNCO and O<sub>3</sub>–HCNO clusters in the gas phase. Interaction of O<sub>3</sub> with HNCO and HCNO have been investigated at the B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) computational levels. Three isomers were found for each system in both methods. The NH⋯O, CH⋯O, O⋯O, N⋯O and C⋯O interactions are predicted in the optimized structures. The atoms in molecules (AIM) theory were also applied to explain the nature of the interaction in predicted clusters.</p></div>","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"961 1","pages":"Pages 1-5"},"PeriodicalIF":0.0000,"publicationDate":"2010-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.theochem.2010.08.015","citationCount":"11","resultStr":"{\"title\":\"Theoretical studies and topological analysis of the electron density of clusters of O3 with HNCO and HCNO\",\"authors\":\"Abedien Zabardasti , Ali Kakanejadifard , Mozhgan Kikhaei , Mohammad Solimannejad\",\"doi\":\"10.1016/j.theochem.2010.08.015\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Ab initio and density functional calculations were used to analyze the O<sub>3</sub>–HNCO and O<sub>3</sub>–HCNO clusters in the gas phase. Interaction of O<sub>3</sub> with HNCO and HCNO have been investigated at the B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) computational levels. Three isomers were found for each system in both methods. The NH⋯O, CH⋯O, O⋯O, N⋯O and C⋯O interactions are predicted in the optimized structures. The atoms in molecules (AIM) theory were also applied to explain the nature of the interaction in predicted clusters.</p></div>\",\"PeriodicalId\":16419,\"journal\":{\"name\":\"Journal of Molecular Structure-theochem\",\"volume\":\"961 1\",\"pages\":\"Pages 1-5\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2010-12-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/j.theochem.2010.08.015\",\"citationCount\":\"11\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Structure-theochem\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S016612801000535X\",\"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 Molecular Structure-theochem","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S016612801000535X","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Theoretical studies and topological analysis of the electron density of clusters of O3 with HNCO and HCNO
Ab initio and density functional calculations were used to analyze the O3–HNCO and O3–HCNO clusters in the gas phase. Interaction of O3 with HNCO and HCNO have been investigated at the B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) computational levels. Three isomers were found for each system in both methods. The NH⋯O, CH⋯O, O⋯O, N⋯O and C⋯O interactions are predicted in the optimized structures. The atoms in molecules (AIM) theory were also applied to explain the nature of the interaction in predicted clusters.
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