Energetics and cooperativity in three-center hydrogen bonding interactions. II. Intramolecular hydrogen bonding systems

High level ab initio calculations have been carried out on a number of intr amolecular two- and three-center H-bonding structures containing the amide motif, NHC=O. These structures serve as model systems for probing the stabi lity of intramolecular three-center H bonds of the type A(1)HA(2). Particul ar attention is given to cooperative effects in the three-center H-bonding structures. A systematic assessment of cooperativity for intramolecular H-b onding systems is presented. (C) 2001 American Institute of Physics.