Molecular dynamics of excited state intramolecular proton transfer: 3-hydroxyflavone in solution

Journal of Chemical Physics

Volumn 136, Issue 19, 2012, Pages

  Bellucci, Michael A ^a   Coker, David F ^a,b  

^a USA   (United States)

^b UNIVERSITY COLLEGE DUBLIN   (Ireland)

Author keywords

[No Author keywords available]

Indexed keywords

3-HYDROXYFLAVONE; AB INITIO; CLASSICAL MOLECULAR DYNAMICS; DIFFERENT SOLVENTS; DIFFUSION LIMITED; EXCITED-STATE INTRAMOLECULAR PROTON TRANSFER; FLUORESCENCE SPECTRA; GENETIC PROGRAMS; INTRAMOLECULAR INTERACTIONS; INTRAMOLECULAR VIBRATIONAL REDISTRIBUTIONS; LOW FREQUENCY; METHYLCYCLOHEXANE; OUT-OF PLANE; PARTIAL CHARGES; PROTON-TRANSFER MECHANISM; SINGLET EXCITED STATE; SOLUTE-SOLVENT INTERACTION; TIME-SCALES; TRANSFER TRAJECTORY; ULTRA-FAST; UNDERLYING MECHANISM; VALENCE BONDS; VIBRATIONAL MODES;

ACETONITRILE; EXCITED STATES; METHANOL; MOLECULAR DYNAMICS; POTENTIAL ENERGY SURFACES; PROTON TRANSFER; QUANTUM CHEMISTRY; REACTION RATES; SOLVENTS;

ORGANIC SOLVENTS;

EID: 84861686152     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4707736     Document Type: Article

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