Ab initio study of the cooperativity between NH···N and NH···C hydrogen bonds in H3N–HNC–HNC complex

Ab initio calculations at the MP2/aug-cc-pVTZ level have been performed to study the cooperativity of hydrogen bonds in homoclusters (HNC–HNC–HNC and HNC–HNC–HNC–HNC) and heteroclusters (H 3 N–HNC–HNC and H 3 N–HNC–HNC–HNC). The cooperative energies in the HNC–HNC–HNC and H 3 N–HNC–HNC trimers are –...

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Bibliographic Details
Published in:Theoretical chemistry accounts 2010-11, Vol.127 (4), p.303-309
Main Authors: Gong, Baoan, Jing, Bo, Li, Qingzhong, Liu, Zhenbo, Li, Wenzuo, Cheng, Jianbo, Zheng, Qingchuan, Sun, Jiazhong
Format: Article
Language:English
Subjects:
Atomic/Molecular Structure and Spectra
Chemistry
Chemistry and Materials Science
Inorganic Chemistry
Organic Chemistry
Physical Chemistry
Regular Article
Theoretical and Computational Chemistry
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