Competition and cooperativity between hydrogen bond and halogen bond in HNC⋯(HOBr) n and (HNC) n ⋯HOBr ( n = 1 and 2) systems

A computational study of the complexes formed between HNC and HOBr has been undertaken at the MP2/aug-cc-pVTZ theoretical level. Eight dyads and fourteen triads formed through hydrogen bonding and halogen bonding were studied. It was found that the halogen bond is weaker than the hydrogen bond in HN...

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Bibliographic Details
Published in:Computational and theoretical chemistry 2011-02, Vol.963 (2), p.417-421
Main Authors: Jing, Bo, Li, Qingzhong, Li, Ran, Gong, Baoan, Liu, Zhenbo, Li, Wenzuo, Cheng, Jianbo, Sun, Jiazhong
Format: Article
Language:English
Subjects:
Competition
Cooperativity
Halogen bond
Hydrogen bond
Hypobromous acid
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