pKa calculations of aliphatic amines, diamines, and aminoamides via density functional theory with a Poisson-Boltzmann continuum solvent model

Journal of Physical Chemistry A

Volumn 111, Issue 20, 2007, Pages 4422-4430

  Bryantsev, Vyacheslav S ^a   Diallo, Mamadou S ^a,b   Goddard III, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b Howard University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACIDITY CONSTANTS; ALIPHATIC AMINES; AMINOAMIDES; MACROLIGANDS;

ACIDITY; AMIDES; BOLTZMANN EQUATION; DENDRIMERS; DENSITY FUNCTIONAL THEORY; POISSON EQUATION;

AMINES;

AMIDE; AMINE; SOLVENT;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; POISSON DISTRIBUTION; THERMODYNAMICS;

AMIDES; AMINES; MODELS, MOLECULAR; POISSON DISTRIBUTION; SOLVENTS; THERMODYNAMICS;

EID: 34250324684     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp071040t     Document Type: Article

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