A DFT-based theoretical study on the photophysics of 4-hydroxyacridine: Single-water-mediated excited state proton transfer

Journal of Physical Chemistry A

Volumn 114, Issue 7, 2010, Pages 2618-2627

  Paul, Bijan Kumar ^a   Mahanta, Subrata ^a   Singh, Rupashree Balia ^a   Guchhait, Nikhil ^a  

^a UNIVERSITY OF CALCUTTA   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS MEDIUM; ATOMS IN MOLECULES; BARRIER HEIGHTS; CONFORMATIONAL EQUILIBRIUM; EXCITED-STATE PROTON TRANSFER; GROUND STATE POTENTIAL; H-BONDING; HIGH-ENERGY BARRIERS; INTERMOLECULAR HYDROGEN; NATURAL BOND ORBITAL; ONSAGER; PHOTOPHYSICS; POTENTIAL ENERGY CURVES; PROTON TRANSFER REACTIONS; REACTION FIELDS; RELATIVE ENERGIES; SI SURFACES; STRUCTURAL PARAMETER; TAUTOMERIZATIONS; THEORETICAL STUDY;

BIOLOGICAL MATERIALS; DENSITY FUNCTIONAL THEORY; EXCITED STATES; GROUND STATE; HYDRATES; HYDRATION; HYDROGEN BONDS; HYDROXYLATION; PHOTOTRANSISTORS; POTENTIAL ENERGY; REACTION KINETICS;

PROTON TRANSFER;

4-HYDROXYACRIDINE; ACRIDINE DERIVATIVE; HYDROXYACRIDINE; PROTON; WATER;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; HYDROGEN BOND; PHOTOCHEMISTRY; QUANTUM THEORY; STATIC ELECTRICITY;

ACRIDINES; COMPUTER SIMULATION; HYDROGEN BONDING; MODELS, CHEMICAL; PHOTOCHEMISTRY; PROTONS; QUANTUM THEORY; STATIC ELECTRICITY; WATER;

EID: 77249164168     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp909029c     Document Type: Article

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