Estimation of molecular acidity via electrostatic potential at the nucleus and valence natural atomic orbitals

Journal of Physical Chemistry A

Volumn 113, Issue 15, 2009, Pages 3648-3655

  Liu, Shubin ^a   Pedersen, Lee G ^b  

^a UNIVERSITY OF NORTH CAROLINA   (United States)

^b University of North Carolina at Chapel Hill   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

[CARBONYL; ATOMIC ORBITALS; DENSITY-FUNCTIONAL CALCULATIONS; DRUG DESIGNS; ELECTROSTATIC POTENTIALS; LINEAR RELATIONSHIPS; MOLECULAR ELECTROSTATIC POTENTIALS; SMALL MOLECULES; STRONG CORRELATIONS; SULFONIC ACIDS;

AMINATION; AMINES; AMINO ACIDS; ANILINE; CARBONYLATION; ELECTROSTATICS; ORGANIC ACIDS; QUANTUM CHEMISTRY; SUPRAMOLECULAR CHEMISTRY;

ATOMS;

ORGANIC COMPOUND;

ARTICLE; CHEMISTRY; PH; QUANTUM THEORY; STATIC ELECTRICITY;

HYDROGEN-ION CONCENTRATION; ORGANIC CHEMICALS; QUANTUM THEORY; STATIC ELECTRICITY;

EID: 64849117884     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp811250r     Document Type: Article

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