Can an OH radical form a strong hydrogen bond? A theoretical comparison with H2O

✍ Scribed by Chin-Hung Lai; Pi-Tai Chou

• Publisher: John Wiley and Sons
• Year: 2007
• Tongue: English
• Weight: 163 KB
• Volume: 28
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.20638

✦ Synopsis

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 H~2~O (HO…HX; XF, Cl, OH) or as a hydrogen bond donor with H~2~O and H~2~S (OH…XH~2~; XO 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