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Can an OH radical form a strong hydrogen bond? A theoretical comparison with H 2 O
Author(s) -
Lai ChinHung,
Chou PiTai
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20638
Subject(s) - counterpoise , natural bond orbital , chemistry , hydrogen bond , basis set , acceptor , computational chemistry , bond energy , interaction energy , crystallography , molecule , density functional theory , organic chemistry , physics , condensed matter physics
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 H 2 O (HO…HX; XF, Cl, OH) or as a hydrogen bond donor with H 2 O and H 2 S (OH…XH 2 ; XO and S). We also replace OH with H 2 O 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 2 O. 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 n O and σ* O–H in energy than that of H 2 O. © 2007 Wiley Periodicals, Inc. J Comput Chem 2007