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Theoretical Study on the Coupling Mode of BrOH 2 O and HOBrH 2 O Complexes
Author(s) -
Qiao Sun,
Zhen Li,
XiaoQing Zeng,
MaoFa Ge,
DianXu Wang
Publication year - 2005
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200590483
Subject(s) - chemistry , atom (system on chip) , binding energy , crystallography , basis set , stereochemistry , computational chemistry , density functional theory , atomic physics , physics , computer science , embedded system
The structural properties of two BrOH 2 O (1 and 2) and three HOBrH 2 O complexes (3, 4 and 5) have been investigated using four methods at the 6‐311++G(d,p) basis set level. In the two BrOH 2 O complexes, the complex 2 with 2 A′ state, in which the interaction exists between Br atom of BrO and O atom of water, has a binding energies of about 11.37–13.92 J/mol and it is global minimum. As to HOBrH 2 O complexes, the binding energies of 3 and 4 are about 16.30–21.32 J/mol and the stability order of the three HOBrH 2 O complexes is: complex 3≈complex 4>complex 5.
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