Modeling H-bonding and solvent effects in the alkylation of pyrimidine bases by a prototype quinone methide: A DFT study

Journal of the American Chemical Society

Volumn 125, Issue 12, 2003, Pages 3544-3553

  Freccero, Mauro ^a   Di Valentin, Cristiana ^a   Sarzi Amadè, Mirko ^a  

^a UNIVERSITY OF PAVIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

NUCLEOPHILES;

ACTIVATION ENERGY; CATALYSIS; CHEMICAL MODIFICATION; COMPUTER SIMULATION; FREE ENERGY; HYDROGEN BONDS; NUCLEIC ACIDS; REACTION KINETICS; SOLUTIONS; WATER;

ALKYLATION;

CYTOSINE DERIVATIVE; DNA BASE; HYDROGEN; NITROGEN; OXYGEN; PYRIMIDINE DERIVATIVE; QUINONE DERIVATIVE; QUINONE METHIDE; REAGENT; SOLVENT; UNCLASSIFIED DRUG;

ALKYLATION; ARTICLE; DENSITY FUNCTIONAL THEORY; DNA ALKYLATION; DNA CROSS LINKING; HYDROGEN BOND; KINETICS; MOLECULAR INTERACTION; THEORY; THERMODYNAMICS;

ALKYLATION; CYTOSINE; DNA; ELECTROSTATICS; HYDROGEN BONDING; INDOLEQUINONES; INDOLES; MODELS, CHEMICAL; MODELS, MOLECULAR; QUINONES; SOLVENTS; THERMODYNAMICS; WATER;

EID: 0037467474     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja028732+     Document Type: Article

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