Excited state intramolecular proton transfer in 3-hydroxy flavone and 5-hydroxy flavone: A DFT based comparative study

Journal of Molecular Modeling

Volumn 16, Issue 5, 2010, Pages 831-839

  Ash, Sankarlal ^a   De, Sankar Prasad ^a   Pyne, Santanu ^a   Misra, Ajay ^a  

^a VIDYASAGAR UNIVERSITY   (India)

Author keywords

3 hydroxy flavone; B3LYP; DFT; Excited state intramolecular proton transfer; Potential energy

Indexed keywords

3 HYDROXY FLAVONE; 5 HYDROXY FLAVONE; FLAVONE; UNCLASSIFIED DRUG; 3 HYDROXYFLAVONE; 3-HYDROXYFLAVONE; 5-HYDROXYFLAVONE; FLAVONOID; PRIMULETIN; PROTON;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; COMPARATIVE STUDY; CONTROLLED STUDY; CRYSTAL STRUCTURE; ELECTRIC POTENTIAL; ELECTRON TRANSPORT; ENERGY; EXCITED STATE INTRAMOLECULAR PROTON TRANSFER; GROUND STATE INTRAMOLECULAR PROTON TRANSFER; HYDROGEN BOND; PRIORITY JOURNAL; PROTON TRANSPORT; STRUCTURE ACTIVITY RELATION; CHEMISTRY; ELECTRON; LIGHT;

ELECTRONS; FLAVONOIDS; LIGHT; PROTONS;

EID: 77953947138     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-009-0578-y     Document Type: Article

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