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

Journal of Physical Chemistry A

Volumn 113, Issue 37, 2009, Pages 10104-10112

  Schwöbel, Johannes ^a,b   Ebert, Ralf Uwe ^a   Kühne, Ralph ^a   Schüürmann, Gerrit ^a,b  

^a HELMHOLTZ CENTRE FOR ENVIRONMENTAL RESEARCH UFZ   (Germany)

^b TU BERGAKADEMIE FREIBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ACCEPTOR SITES; ATOMIC CHARGE; B3LYP/6-31G; BIOLOGICAL COMPARTMENTS; C ATOMS; CHEMICAL SUBSTANCE; DATA SETS; ELECTROSTATIC POTENTIALS; EXPERIMENTAL UNCERTAINTY; GROUND STATE PROPERTIES; HF/6-31G; HYDROGEN BONDINGS; HYDROGEN-BOND ACCEPTOR STRENGTH; INCREMENT METHOD; LONE PAIR; MODEL APPLICATION; MODEL EXTENSIONS; MOLECULAR PARAMETERS; PARAMETRIZATIONS; POLARIZABILITIES; QUANTUM CHEMICAL; ROOT-MEAN-SQUARE ERRORS; SEMI-EMPIRICAL; SITE-SPECIFIC; SQUARED CORRELATION COEFFICIENTS; THREE-DIMENSIONAL SHAPE;

AMIDES; ATOMS; BINDING SITES; BROMINE COMPOUNDS; CHARGE TRANSFER; CHLORINE COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTROSTATICS; HYDROGEN; HYDROGEN BONDS; HYSTERESIS MOTORS; ION EXCHANGE; ORGANIC COMPOUNDS; SUPRAMOLECULAR CHEMISTRY;

COMPLEXATION;

AMIDE; HALOGEN; NITROGEN; ORGANIC COMPOUND; ORGANOPHOSPHATE; OXYGEN; SULFUR;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS;

AMIDES; HALOGENS; HYDROGEN BONDING; MOLECULAR STRUCTURE; NITROGEN; ORGANIC CHEMICALS; OXYGEN; PHOSPHORIC ACID ESTERS; QUANTUM THEORY; STATIC ELECTRICITY; SULFUR; THERMODYNAMICS;

EID: 70349145470     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp904812b     Document Type: Article

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