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Hydrogen-Bonded Complexes in Chloroform: Affinity, Entropy, and Conformation

Published

Author(s)

M S. Head, R Luo, J A. Given, M K. Gilson

Abstract

This paper uses a novel, efficient method of computing noncovalent binding affinities to study a series of flat, triply hydrogen-bonding molecules in chloroform. Good agreement with experiment is obtained. The calculations provide detailed information on the relative stabilities of the various conformations of the free and bound molecules and the changes in configurational entropy upon binding. The computational approach used here is applicable to a range of molecular systems.
Citation
Journal of the American Chemical Society

Keywords

affinity, binding, entropy, free energy, hydrogen bond

Citation

Head, M. , Luo, R. , Given, J. and Gilson, M. (2008), Hydrogen-Bonded Complexes in Chloroform: Affinity, Entropy, and Conformation, Journal of the American Chemical Society (Accessed April 23, 2024)
Created October 16, 2008