Premium
Evaluation of a Combined Quantum Chemical Method Used in Calculating OH Bond Dissociation Enthalpy
Author(s) -
Sun YouMin,
Zhang HongYu,
Chen DeZhan
Publication year - 2001
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20010190706
Subject(s) - chemistry , phenols , enthalpy , bond dissociation energy , quantum chemical , dissociation (chemistry) , polar effect , computational chemistry , standard enthalpy of formation , molecule , medicinal chemistry , organic chemistry , thermodynamics , physics
OH bond dissociation enthalpies (BDE) for a variety of substituted phenols were calculated using a combined quantum chemical method. It is found that the calculated OH BDE correlated well with the recommended values, except for ortho‐tert‐ butyl substituted phenols. For the electron‐donating group substituted phenols the calculated OH BDE are slightly higher than the recommended values, however, for the electron‐withdrawing group substituted phenols the calculated OH BDE are slightly lower than the recommended values.