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Evaluation of a Combined Quantum Chemical Method Used in Calculating OH Bond Dissociation Enthalpy

✍ Scribed by You-Min Sun; Hong-Yu Zhang; De-Zhan Chen

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
355 KB
Volume
19
Category
Article
ISSN
0256-7660

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✦ Synopsis

Abstract

OH bond dissociation enthalpies (BDE) for a variety of substituted phenols were calculated using a combined quantum chemical method. It is found that the calculated OH BDE correlated well with the recommended values, except for __ortho‐tert‐__butyl substituted phenols. For the electron‐donating group substituted phenols the calculated OH BDE are slightly higher than the recommended values, however, for the electron‐withdrawing group substituted phenols the calculated OH BDE are slightly lower than the recommended values.

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