Consequences of one-electron oxidation and one-electron reduction for 4-aminopyrimidine - DFT studies

Journal of Molecular Modeling

Volumn 18, Issue 8, 2012, Pages 3523-3533

  Raczyńska, Ewa D ^a   Kolczyńska, Katarzyna ^a   Stȩpniewski, Tomasz M ^a  

^a WARSAW UNIVERSITY OF LIFE SCIENCES   (Poland)

Author keywords

4 aminopyrimidine; DFT; Effects of one electron oxidation; Effects of one electron reduction; NH and CH tautomers

Indexed keywords

4 AMINOPYRIDINE; ADENINE; AMINE; ANION; CYTOSINE; IMINE; PROTON;

ARTICLE; ATOM; BIOTRANSFORMATION; CHEMICAL COMPOSITION; CHEMICAL REACTION; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSPORT; ENTHALPY; ENTROPY; EXPERIMENTAL STUDY; ISOMERISM; OSCILLATION; OXIDATION; OXIDATION REDUCTION REACTION; PRIORITY JOURNAL; QUANTITATIVE ANALYSIS; QUANTUM CHEMISTRY; TAUTOMER; THERMODYNAMICS;

COMPUTER SIMULATION; FREE RADICALS; ISOMERISM; MODELS, MOLECULAR; OXIDATION-REDUCTION; PYRIMIDINES; QUANTUM THEORY; THERMODYNAMICS;

EID: 84864647302     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1358-7     Document Type: Article

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