The Ground and Excited State Hydrogen Transfer Potential Energy Surface in 7-Azaindole

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1999
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Chaban, Galina
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Chemistry

The Department of Chemistry seeks to provide students with a foundation in the fundamentals and application of chemical theories and processes of the lab. Thus prepared they me pursue careers as teachers, industry supervisors, or research chemists in a variety of domains (governmental, academic, etc).

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The Department of Chemistry was founded in 1880.

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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.

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

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Fri Jan 01 00:00:00 UTC 1999
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