Absorption and emission properties of various substituted cinnamic acids and cinnamates, based on TDDFT investigation

International Journal of Quantum Chemistry

Volumn 113, Issue 4, 2013, Pages 542-554

  Promkatkaew, Malinee ^a   Suramitr, Songwut ^a   Karpkird, Thitinun ^a   Ehara, Masahiro ^b   Hannongbua, Supa ^a  

^a KASETSART UNIVERSITY   (Thailand)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

cinnamate; cinnamic acid; density functional theory; excited state; time dependent DFT

Indexed keywords

B3LYP/6-31G; CINNAMATES; CINNAMIC ACIDS; DENSITY FUNCTIONAL THEORIES (DFT); EMISSION ENERGIES; EMISSION PROPERTIES; FUNCTIONALS; GASPHASE; LOCAL MINIMUMS; METHANOL SOLUTION; OPTICAL AND ELECTRONIC PROPERTIES; OPTIMIZED STRUCTURES; PEAK POSITION; PLANAR STRUCTURE; POLARIZABLE CONTINUUM MODEL; SOLVENT EFFECTS; TD-B3LYP; TIME-DEPENDENT DFT; UV ABSORBERS;

CONTINUUM MECHANICS; ELECTRONIC PROPERTIES; EXCITED STATES; METHANOL; ORGANIC SOLVENTS; SALTS;

DENSITY FUNCTIONAL THEORY;

EID: 84872965881     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.24169     Document Type: Article

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