Correlations between quantum chemical indices and the pKas of a diverse set of organic phenols

International Journal of Quantum Chemistry

Volumn 109, Issue 15, 2009, Pages 3679-3684

  Kreye, W C ^a   Seybold, Paul G ^a  

^a WRIGHT STATE UNIVERSITY   (United States)

Author keywords

Correlations; Density functional theory; PKa; RM1; Solvent models

Indexed keywords

ENERGY PARAMETERS; PHENOLIC COMPOUNDS; QUANTUM CHEMICAL; SELF-CONSISTENT REACTION FIELDS; SEMI-EMPIRICAL METHODS; SOLVENT MODEL; SUBSTITUTED PHENOL;

BIOLOGY; PHENOLS; SOLVENTS;

DENSITY FUNCTIONAL THEORY;

EID: 73049111151     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22343     Document Type: Conference Paper

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