Theoretical prediction of hydrogen-bond basicity pKBHX using quantum chemical topology descriptors

Journal of Chemical Information and Modeling

Volumn 54, Issue 2, 2014, Pages 553-561

  Green, Anthony J ^a   Popelier, Paul L A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ALKALINITY; AMINO ACIDS; ATOMS; COMPLEXATION; EQUILIBRIUM CONSTANTS; FLUORINE COMPOUNDS; FORECASTING; FREE ENERGY; GIBBS FREE ENERGY; METHANOL; QUANTUM CHEMISTRY; TOPOLOGY;

4-FLUOROPHENOL; BIOLOGICAL MOLECULE; HYDROGEN ATOMS; HYDROGEN BOND DONORS; HYDROGEN FLUORIDE; HYDROGEN-BOND BASICITY; LOCAL ENVIRONMENTS; QUANTUM CHEMICAL TOPOLOGY;

HYDROGEN BONDS;

ORGANIC COMPOUND; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ENTROPY; HYDROGEN BOND; PH; QUANTUM THEORY;

ENTROPY; HYDROGEN BONDING; HYDROGEN-ION CONCENTRATION; MODELS, MOLECULAR; MOLECULAR CONFORMATION; ORGANIC CHEMICALS; QUANTUM THEORY; WATER;

EID: 84894644436     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400657c     Document Type: Article

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