First-Principle Predictions of Absolute pKa's of Organic Acids in Dimethyl Sulfoxide Solution

Journal of the American Chemical Society

Volumn 126, Issue 3, 2004, Pages 814-822

  Fu, Yao ^a   Liu, Lei ^a,b   Li, Rui Qiong ^a   Liu, Rui ^a   Guo, Qing Xiang ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b Columbia University ^*  (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACIDITY; FREE ENERGY; MATHEMATICAL MODELS; NEGATIVE IONS; ORGANIC SOLVENTS; POSITIVE IONS; SILANES;

FIRST-PRINCIPLES METHOD; SOLVATION;

ORGANIC ACIDS;

ANION; CARBOXYLIC ACID DERIVATIVE; CATION; DIMETHYL SULFOXIDE; ORGANIC COMPOUND; SILANE DERIVATIVE;

AB INITIO CALCULATION; ACCURACY; ACIDITY; ALKALINITY; AQUEOUS SOLUTION; ARTICLE; CALCULATION; ENERGY; GAS; PKA; PREDICTION; SOLVATION; TECHNIQUE; THEORETICAL MODEL;

EID: 1642535349     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0378097     Document Type: Article

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