Prediction of the intrinsic hydrogen bond acceptor strength of chemical substances from molecular structure.

Abstract

Hydrogen bonding affects the partitioning of organic compounds between environmental and biological compartments as well as the three-dimensional shape of macromolecules. Using the semiempirical quantum chemical AM1 level of calculation, we have developed a model to predict the site-specific hydrogen bond (HB) acceptor strength from ground-state properties… (More)
DOI: 10.1021/jp904812b

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