Proton Transfer in the Ground and First Excited Triplet States of Malonaldehyde

Document Type

Article

Journal/Book Title

Journal of Physical Chemistry

Publication Date

1992

Publisher

American Chemical Society

Volume

96

Issue

24

First Page

9764

Last Page

9767

Abstract

The intramolecular proton-transfer process in malonaldehyde is studied by ab initio methods in its ground electronic state and in its excited r - r* triplet state. The transfer barrier is considerably higher in T1, which is attributed in part to the virtual disappearance of the hydrogen-bonding interaction present in the ground state. The weakening of this H bond in the excited state is associated with a less acidic protondonor OH group and less basic acceptor oxygen. The r - r* excitation adds antibonding character to the C=O bond. which causes it to elongate. The ensuing reduction in its bond dipole help to weaken the intramolecular H bond.

Comments

Originally published by American Chemical Society in the Journal of Physical Chemistry.

Publisher's PDF can be accessed through the remote link. May require fee or subscription.

Link to Full Text

Share

COinS