Modeling the H bond donor strength of-OH, -NH, and-CH sites by local molecular parameters

Journal of Computational Chemistry

Volumn 30, Issue 9, 2009, Pages 1454-1464

  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

Abraham parameter; Effective acceptor energy; Effective donor energy; H bond donor strength; Hydrogen bonding; Local molecular reactivity; Molecular hardness; Morokuma analysis

Indexed keywords

ABRAHAM PARAMETER; EFFECTIVE ACCEPTOR ENERGY; EFFECTIVE DONOR ENERGY; H-BOND DONOR STRENGTH; HYDROGEN BONDING; LOCAL MOLECULAR REACTIVITY; MOLECULAR HARDNESS; MOROKUMA ANALYSIS;

CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; HARDNESS; HYDROGEN; ION EXCHANGE; ORGANIC COMPOUNDS; REGRESSION ANALYSIS;

HYDROGEN BONDS;

ARTICLE; CHEMICAL MODEL; COMPUTER SIMULATION; HYDROGEN BOND; QUANTUM THEORY;

COMPUTER SIMULATION; HYDROGEN BONDING; MODELS, CHEMICAL; QUANTUM THEORY;

EID: 66149129318     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21166     Document Type: Article

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