Title

Ground and Excited State Intramolecular Proton Transfer in OCCNN Ring

Document Type

Article

Journal/Book Title

Chemical Physics Letters

Publication Date

3-1993

Publisher

Elsevier

Volume

204

Issue

1-2

First Page

36

Last Page

44

Abstract

Molecular orbital calculations reveal that the keto tautomer of HOCHCHNHNCH2, unlike the enol, does not represent a minimum in the ground state proton transfer potential. Excitations to the first excited singlet or triplet state leads to a rapid and barrierless transfer to the keto which becomes strongly preferred. Similar conclusion apply to a larger system with a full aromatic ring appended.