Theoretical study on the coupling mode of BrOH2O and HOBrH2O complexes

Sun, Qiao, Zhen, Li, Xiao-Qing, Zeng, Mao-Fa, Ge and Dian-Xu, Wang (2005) Theoretical study on the coupling mode of BrOH2O and HOBrH2O complexes. Chinese Journal of Chemistry, 23 5: 483-490. doi:10.1002/cjoc.200590483

Author Sun, Qiao
Zhen, Li
Xiao-Qing, Zeng
Mao-Fa, Ge
Dian-Xu, Wang
Title Theoretical study on the coupling mode of BrOH2O and HOBrH2O complexes
Journal name Chinese Journal of Chemistry   Check publisher's open access policy
ISSN 1001-604X
Publication date 2005-06-14
Sub-type Article (original research)
DOI 10.1002/cjoc.200590483
Volume 23
Issue 5
Start page 483
End page 490
Total pages 8
Place of publication New York
Publisher Wiley
Language eng
Subject 03 Chemical Sciences
030306 Synthesis of Materials
030302 Nanochemistry and Supramolecular Chemistry
030603 Colloid and Surface Chemistry
030701 Quantum Chemistry
Formatted abstract
The structural properties of two BrOH2O (1 and 2) and three HOBrH2O complexes (3, 4 and 5) have been investigated using four methods at the 6-311++G(d,p) basis set level. In the two BrOH2O complexes, the complex 2 with 2A 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 HOBrH2O complexes, the binding energies of 3 and 4 are about 16.30-21.32 J/mol and the stability order of the three HOBrH2O complexes is: complex 3complex 4>complex 5.
Keyword DFT method
hydrogen bond
weak interaction
BrOH2O and HOBrH2O complex
Q-Index Code C1

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
Australian Institute for Bioengineering and Nanotechnology Publications
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Citation counts: TR Web of Science Citation Count  Cited 4 times in Thomson Reuters Web of Science Article | Citations
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Created: Thu, 12 Feb 2009, 09:53:48 EST by Ms Lynette Adams on behalf of Aust Institute for Bioengineering & Nanotechnology