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Theoretical calculation of the height of the barrier for OH rotation in phenol

✍ Scribed by Kyungsun Kim; K.D. Jordan

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
834 KB
Volume
218
Category
Article
ISSN
0009-2614

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✦ Synopsis

Many-body perturbation and quadratic configuration interaction calculations with several basis sets are used to estimate the height of the barrier for OH rotation in phenol. Our best estimate of the barrier height is 1076 cm-', about 130 cm-' smaller than the most recent experimental estimates. Density functional calculations are found to give much too large a value of the barrier height.

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