Can an OH radical form a strong hydrogen bond? A theoretical comparison with H2O
Resource
Journal of Computational Chemistry 28 (8): 1357-1363
Journal
Journal of Computational Chemistry
Journal Volume
28
Journal Issue
8
Pages
1357-1363
Date Issued
2007
Author(s)
Abstract
In this study, we apply UCCSD/6-31++G** to investigate the ability of an OH radical acting as a hydrogen bond acceptor with HF, HCl, and H2O (HO...HX; X=F, Cl, OH) or as a hydrogen bond donor with H 2O and H2S (OH...XH2; X=O and S). We also replace OH with H2O and make a fair comparison between them. Additionally, the counterpoise method (CP) has been used to examine the effect of basis set superposition error (BSSE). Our results reveal that OH is a stronger hydrogen bond donor but a weaker hydrogen bond acceptor than H 2O. This conclusion is independent of the correction for BSSE and can be rationalized by the NBO analysis, the results of which indicate that OH radical has a lower nO and σO-H* in energy than that of H2O. © 2007 Wiley Periodicals, Inc.
Subjects
Basis set superposition error
CCSD
Counterpoise method
Hydrogen bond
NBO
Type
journal article
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