Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

1999

Journal or Book Title

Journal of Physical Chemistry A

Volume

103

Issue

1

First Page

185

Last Page

189

DOI

10.1021/jp9837838

Abstract

Multireference wave functions, augmented by second-order perturbation theory, are used to examine the hydrogen transfer process in the ground and first excited states of 7-azaindole and in the 1:1 7-azaindole:water complex. The presence of one water molecule dramatically reduces the barrier to proton transfer in both electronic states. In the excited state the order of the two tautomers is reversed, and the barrier for the hydrogen transfer from the (now higher energy) normal structure to the tautomer in the presence of one water is estimated to be ≤6 kcal/mol.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 103 (1999): 185, doi:10.1021/jp9837838. Copyright 1999 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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