DFT based computational study on the excited state intramolecular proton transfer processes in o-hydroxybenzaldehyde

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 71, Issue 5, 2009, Pages 1728-1735

  De, Sankar Prasad ^a   Ash, Sankarlal ^a   Bhui, Dipak kumar ^a   Bar, Harekrishna ^a   Sarkar, Priyanka ^a   Sahoo, Gobinda Prasad ^a   Misra, Ajay ^a  

^a VIDYASAGAR UNIVERSITY   (India)

Author keywords

B3LYP; DFT; Excited state intramolecular proton transfer; Intramolecular hydrogen bond; PE

Indexed keywords

DENSITY FUNCTIONAL THEORY; EXCITED STATES; HYDROGEN; HYDROGEN BONDS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; PROBABILITY DENSITY FUNCTION; PROTONS; QUANTUM CHEMISTRY;

B3LYP; COMPUTATIONAL STUDIES; DFT; DUAL EMISSIONS; ELECTRON DENSITIES; EXPERIMENTAL OBSERVATIONS; HYDROXYBENZALDEHYDE; INTRAMOLECULAR HYDROGEN BOND; INTRAMOLECULAR PROTON TRANSFER PROCESSES; INTRAMOLECULAR PROTON TRANSFERS; OSCILLATOR STRENGTHS; PE; TITLE COMPOUNDS;

PROTON TRANSFER;

BENZALDEHYDE DERIVATIVE; O HYDROXYBENZALDEHYDE; O-HYDROXYBENZALDEHYDE; PROTON;

ARTICLE; BIOLOGICAL MODEL; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; DRUG STABILITY; ENERGY TRANSFER; HYDROGEN BOND; PHYSIOLOGY; RAMAN SPECTROMETRY; STEREOISOMERISM;

BENZALDEHYDES; COMPUTER SIMULATION; DRUG STABILITY; ENERGY TRANSFER; HYDROGEN BONDING; MODELS, BIOLOGICAL; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTONS; SPECTRUM ANALYSIS, RAMAN; STEREOISOMERISM;

EID: 56149106438     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2008.06.032     Document Type: Article

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