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

✍ Scribed by Kyungsun Kim; K.D. Jordan

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
571 KB
Volume
241
Category
Article
ISSN
0009-2614

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✦ Synopsis

Many-body perturbation theory and quadratic configuration interaction methods have been used to calculate the energies of the minimum-energy and transition state structures of hydroquinone. These calculations lead to the predictions that the trans isomer is about 40 cm-' more stable than the cis isomer and that the height of the barrier for OH rotation is about 790 cm-'.

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