Published Research - Department of Chemistry

 

Date of this Version

October 2001

Comments

Published by American Institute of Physics. J. Chem. Physics VOLUME 115, NUMBER 13, 1 OCTOBER 2001. ©2001 American Institute of Physics. Permission to use. http://jcp.aip.org/.

Abstract

High level ab initio calculations have been carried out on a number of intramolecular two- and three-center H-bonding structures containing the amide motif, NHC=O. These structures serve as model systems for probing the stability of intramolecular three-center H bonds of the type A1HA2. Particular attention is given to cooperative effects in the three-center H-bonding structures. A systematic assessment of cooperativity for intramolecular H-bonding systems is presented.

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