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Study on the nature of interaction of BrCl with HF, H 2 O, and NH 3
Author(s) -
Wu Junyong,
Zhang Jingchang,
Wang Zhaoxu,
Cao Weiliang
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21316
Subject(s) - counterpoise , chemistry , perturbation theory (quantum mechanics) , hydrogen bond , computational chemistry , quantum chemical , hydrogen , electronic structure , crystallography , atomic physics , density functional theory , molecule , physics , quantum mechanics , organic chemistry , basis set
By counterpoise‐corrected optimization method, the interactions of BrCl with the first‐row hydrides (HF, H 2 O, NH 3 ) have been investigated at the MP2/6–311++G(3d,3p) level. To understand that the XBr‐type (X = F, O, N) structure is more stable than the corresponding hydrogen‐bonded structure in these complexes, the electronic properties were also investigated. Symmetry‐adapted perturbation theory (SAPT) analysis has been carried out to understand the nature of the weak hydrogen bond and XBr‐type interactions. On the other hand, for the weak hydrogen‐bonded complexes and the XBr‐type complexes charges transfer is well correlated with the total induction energies. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007