Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

3-1996

Journal or Book Title

Journal of Physical Chemistry

Volume

100

Issue

10

First Page

3974

Last Page

3979

DOI

10.1021/jp952851c

Abstract

Ab initio calculations are reported on 7-azaindole and the 1:1 complexes between 7-azaindole and water and methanol. Geometry optimizations using restricted Hartree−Fock wavefunctions and a double ζ plus polarization basis set were performed on the tautomeric minima and the transition states connecting these minima. Energetics were predicted using second-order perturbation theory. The ground state activation energy for tautomerization is predicted to decrease from nearly 60 kcal/mol in 7-azaindole to about 20 kcal/mol for the 1:1 complexes. Vertical excitation of the 1:1 complex with water, qualitatively estimated using singly excited configuration interaction, is predicted to reverse the order of stability of the two tautomers.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry 199 (1996): 3974, doi:10.1021/jp952851c. Copyright 1996 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

Share

COinS