Dynamics of ground-state reverse proton transfer in the 7-azaindole/carboxylic acid systems
Resource
Chemical Physics Letters 370 (1-2): 139-146
Journal
Chemical Physics Letters
Journal Volume
370
Journal Issue
1-2
Pages
139-146
Date Issued
2003
Author(s)
Abstract
Dual-level direct dynamics calculation of the ground-state proton transfer reaction is reported for the 7-azaindole (7AI)/carboxylic acid system. The reaction path was calculated and the two-dimensional potential energy surface scan was performed at various levels of theory. Only one transition state geometry was resolved in the ground state from the ab initio calculation. The zero-point corrected barrier for the reverse proton transfer was found to be small (∼0.2 kcal/mol). The calculated reverse rate constant (1.45 × 10 12 s -1 ) at 300 K is significantly higher than the rate of tautomer emission (3.8 × 10 8 s - 1) from the S 1 ′ excited state. © 2003 Elsevier Science B.V. All rights reserved.
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journal article
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