Title of article
Weak energetic effects between halogen and hydrogen bonds in crystal structures of halo-perfluorobenzenes (X-PFCs) and pyrazine molecules: A computational study
Author/Authors
Wang، نويسنده , , Yanhua and Li، نويسنده , , Haiying and Liu، نويسنده , , Yingtao and Wu، نويسنده , , Weihong and Lu، نويسنده , , Yunxiang، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2013
Pages
6
From page
1
To page
6
Abstract
The interplay between halogen and hydrogen bonds in certain crystal structures of halo-perfluorobenzenes (X-PFCs) and pyrazine molecules has been investigated by means of the DFT/M05-2x method. Very weak energetic effects are observed in the studied complexes, which indicates that the two kinds of noncovalent interactions have some additive aspects. These effects have been fully examined by the geometric and energetic features of the complexes.
Keywords
Hydrogen bonds , Halogen bonds , X-PFCs , Energetic effects , M05-2x
Journal title
Computational and Theoretical Chemistry
Serial Year
2013
Journal title
Computational and Theoretical Chemistry
Record number
2286641
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