Hydrogen-Bonded Complexes in Chloroform: Affinity, Entropy, and Conformation
M S. Head, R Luo, J A. Given, M K. Gilson
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.
Journal of the American Chemical Society
affinity, binding, entropy, free energy, hydrogen bond
, Luo, R.
, Given, J.
and Gilson, M.
Hydrogen-Bonded Complexes in Chloroform: Affinity, Entropy, and Conformation, Journal of the American Chemical Society
(Accessed June 10, 2023)