Variations of the tautomeric preferences and π-electron delocalization for the neutral and redox forms of purine when proceeding from the gas phase (DFT) to water (PCM)

Journal of Molecular Modeling

Volumn 19, Issue 9, 2013, Pages 3947-3960

  Raczyńska, Ewa D ^a   Kamińska, Beata ^a  

^a UNIVERSITY OF WARSAW   (Poland)

Author keywords

DFT; HOMED indices; Neutral and redox forms; PCM; Prototropy; Purine

Indexed keywords

PURINE; WATER;

ARTICLE; DENSITY; ELECTRON; ELECTRON TRANSPORT; ENERGY; GAS; GEOMETRY; HYDRATION; IONIZATION; OSCILLATION; OXIDATION; PRIORITY JOURNAL; QUANTUM CHEMISTRY; TAUTOMER;

EID: 84961980459     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-013-1926-5     Document Type: Article

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