Ground and excited states calculations of 7-phenylamino-substituted coumarins

Journal of Molecular Structure

Volumn 917, Issue 1, 2009, Pages 15-20

  Xu, Bo ^a   Yang, Jing ^a   Jiang, Xuesong ^a   Wang, Yuanlong ^a   Sun, Huai ^a   Yin, Jie ^a  

^a SHANGHAI JIAO TONG UNIVERSITY   (China)

Author keywords

7 Phenylamino substituted coumarins; Ground and excited state calculation; Time dependent density function theory (TD DFT); UV absorption spectra

Indexed keywords

ABSORPTION; AMINATION; AMINES; CHEMICAL BONDS; CONTINUUM MECHANICS; ELECTROMAGNETIC WAVE ABSORPTION; ENERGY ABSORPTION; EXCITED STATES; FLUORINE; GROUND STATE; HYDROCARBONS; LIGHT ABSORPTION; MOLECULAR ORBITALS; ORGANIC POLYMERS; QUANTUM CHEMISTRY; SPECTRUM ANALYSIS; SULFUR COMPOUNDS;

7-PHENYLAMINO-SUBSTITUTED COUMARINS; AMINO GROUPS; BASIS SETS; CONFIGURATION INTERACTIONS; COUMARIN COMPOUNDS; DENSITY FUNCTION THEORIES; DFT METHODS; EXPERIMENTAL DATUMS; FIRST EXCITED STATES; FLUORINE ATOMS; GROUND AND EXCITED STATE CALCULATION; ISODENSITY; METHYL GROUPS; OPTIMIZED USING; PHENYLAMINO; POLARIZED CONTINUUM MODELS; SOLVENT EFFECTS; THEORETICAL CALCULATIONS; TIME-DEPENDENT DENSITY FUNCTION THEORY (TD-DFT); TRIFLUORO METHYLS; UV ABSORPTION SPECTRA;

PROBABILITY DENSITY FUNCTION;

EID: 56949090942     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2008.06.020     Document Type: Article

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