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

✍ Scribed by Bo Jing; Qingzhong Li; Ran Li; Baoan Gong; Zhenbo Liu; Wenzuo Li; Jianbo Cheng; Jiazhong Sun


Publisher
Elsevier
Year
2011
Tongue
English
Weight
660 KB
Volume
963
Category
Article
ISSN
2210-271X

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## Abstract The cooperativity between the dihydrogen bond and the N⋅⋅⋅HC hydrogen bond in LiH–(HCN)__~n~__ (__n__=2 and 3) complexes is investigated at the MP2 level of theory. The bond lengths, dipole moments, and energies are analyzed. It is demonstrated that synergetic effects are present in the