Quantum chemical study on the X-H…H-M (X=-C2 H, -C2 H3 and M=Li, Na, K, Fe, Zn) dihydrogen bond systems

J. Pavithra, G. Praveena
{"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}
引用次数: 0

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
量子化学研究
利用密度泛函理论预测了在M-H的H(其中M-H=LiH, NaH, KH, FeH2和ZnH2)和乙炔HC的H≡CH和乙烯HCH=HCH化合物之间形成的二氢键配合物的结构和电子性质。基态二氢键配合物在B3LYP/ 6-311 ++G**水平上进行了理论优化。计算并分析了所考虑配合物的几何参数、能量、熵和AIM分析
本文章由计算机程序翻译,如有差异,请以英文原文为准。
求助全文
约1分钟内获得全文 求助全文
来源期刊
自引率
0.00%
发文量
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:604180095
Book学术官方微信