{"title":"量子化学研究","authors":"J. Pavithra, G. Praveena","doi":"10.5958/2349-2104.2018.00001.3","DOIUrl":null,"url":null,"abstract":"The structure and electronic properties of dihydrogen bond complexes that form between H of M-H (where M-H=LiH, NaH, KH, FeH2 and ZnH2) and H of acetylene HC ≡ CH and H of ethylene HCH=HCH compounds was predicted employing density functional theory. The ground state dihydrogen bond complexes were optimized at B3LYP/6–311++G** level of theory. The geometrical parameters, energies, entropies and AIM analysis of the considered complexes were calculated and analyzed","PeriodicalId":7285,"journal":{"name":"Advances in Applied Science Research","volume":"35 1","pages":"1-5"},"PeriodicalIF":0.0000,"publicationDate":"2018-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Quantum chemical study on the X-H…H-M (X=-C2 H, -C2 H3 and M=Li, Na, K, Fe, Zn) dihydrogen bond systems\",\"authors\":\"J. Pavithra, G. Praveena\",\"doi\":\"10.5958/2349-2104.2018.00001.3\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The structure and electronic properties of dihydrogen bond complexes that form between H of M-H (where M-H=LiH, NaH, KH, FeH2 and ZnH2) and H of acetylene HC ≡ CH and H of ethylene HCH=HCH compounds was predicted employing density functional theory. The ground state dihydrogen bond complexes were optimized at B3LYP/6–311++G** level of theory. The geometrical parameters, energies, entropies and AIM analysis of the considered complexes were calculated and analyzed\",\"PeriodicalId\":7285,\"journal\":{\"name\":\"Advances in Applied Science Research\",\"volume\":\"35 1\",\"pages\":\"1-5\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2018-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Advances in Applied Science Research\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.5958/2349-2104.2018.00001.3\",\"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 Applied Science Research","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.5958/2349-2104.2018.00001.3","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Quantum chemical study on the X-H…H-M (X=-C2 H, -C2 H3 and M=Li, Na, K, Fe, Zn) dihydrogen bond systems
The structure and electronic properties of dihydrogen bond complexes that form between H of M-H (where M-H=LiH, NaH, KH, FeH2 and ZnH2) and H of acetylene HC ≡ CH and H of ethylene HCH=HCH compounds was predicted employing density functional theory. The ground state dihydrogen bond complexes were optimized at B3LYP/6–311++G** level of theory. The geometrical parameters, energies, entropies and AIM analysis of the considered complexes were calculated and analyzed
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