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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
Pub Type
Journals
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 June 10, 2023)