Studies on the structural properties of iodine-containing complexes: DFT calculations for IO–H2O and HOI–H2O systems

Sun, Qiao, Li, Zhen, Zeng, Xiaoqing, Ge, Moafa and Wang, Dianxun (2005) Studies on the structural properties of iodine-containing complexes: DFT calculations for IO–H2O and HOI–H2O systems. Journal of Molecular Structure: Theochem, 724 1-3: 155-161. doi:10.1016/j.theochem.2005.01.015


Author Sun, Qiao
Li, Zhen
Zeng, Xiaoqing
Ge, Moafa
Wang, Dianxun
Title Studies on the structural properties of iodine-containing complexes: DFT calculations for IO–H2O and HOI–H2O systems
Formatted title
Studies on the structural properties of iodine-containing complexes: DFT calculations for IO–H2O and HOI–H2O systems
Journal name Journal of Molecular Structure: Theochem   Check publisher's open access policy
ISSN 0166-1280
1872-7999
2210-271X
Publication date 2005-06-10
Sub-type Article (original research)
DOI 10.1016/j.theochem.2005.01.015
Volume 724
Issue 1-3
Start page 155
End page 161
Total pages 7
Place of publication Amsterdam, Netherlands
Publisher Elsevier Scientific
Language eng
Subject 030306 Synthesis of Materials
030302 Nanochemistry and Supramolecular Chemistry
030603 Colloid and Surface Chemistry
030605 Solution Chemistry
030701 Quantum Chemistry
Abstract The calculations of geometric structures, relative energies, vibrational frequencies, infrared intensities and binding energies of six IO–H2O and three HOI–H2O complexes have been performed using the B3LYP, B3P86, B3PW91 methods at the 6-311++G(3df,3pd) basis set level. The corrections for zero-point energy (ZPE) and basis set superposition error (BSSE) of these complexes have also been considered in order to obtain accurate binding energies of these complexes. The analysis of the Natural Bond Orbital (NBO) second-order interaction energies has also been used to illuminate the binding energies and the stability of these IO–H2O and HOI–H2O complexes.
Keyword DFT method
Hydrogen bond
Weak interactions
IO–H2O
HOI–H2O complexes
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

 
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