Title of article :
Weak energetic effects between X–π and X–N halogen bonds: CSD search and theoretical study
Author/Authors :
Wu، نويسنده , , Weihong and Lu، نويسنده , , Yunxiang and Liu، نويسنده , , Yingtao and Li، نويسنده , , Haiying and Peng، نويسنده , , Changjun and Liu، نويسنده , , Honglai and Zhu، نويسنده , , Weiliang، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2013
Pages :
7
From page :
49
To page :
55
Abstract :
MP2 and M05-2x calculations have been carried out to investigate the interplay between X–π and X–N halogen bonds. Weak cooperative or diminutive effects are observed in the complexes where the two interactions coexist. For comparison, the mutual influence between H–π interactions and halogen bonds was also examined and the same energetic effects take place. These effects have been analyzed in detail by the structural, energetic, and AIM properties of the complexes. In addition, some crystal structures extracted from the Cambridge Structural Database were selected to provide experimental evidence of the combination of the two interactions.
Journal title :
Chemical Physics Letters
Serial Year :
2013
Journal title :
Chemical Physics Letters
Record number :
1935341
Link To Document :
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