Substituent and solvent effects on electronic structure and spectral property of ReCl(CO)3(N^N) (N^N = glyoxime): DFT and TDDFT theoretical studies

Journal of Physical Chemistry A

Volumn 114, Issue 46, 2010, Pages 12251-12257

  Zhang, Ting Ting ^a   Jia, Jian Feng ^a   Wu, Hai Shun ^a  

^a SHANXI NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION AND EMISSION SPECTRA; CONFIGURATION INTERACTIONS; CONTINUUM MODEL; DFT AND TDDFT; DIMETHYLGLYOXIME; ELECTRON WITHDRAWING GROUP; ELECTRON-DONATING GROUP; EMISSION SPECTRUMS; GLYOXIME; HIGHER EFFICIENCY; HIGHEST OCCUPIED MOLECULAR ORBITAL; HOMO-LUMO ENERGY GAP; LOWEST UNOCCUPIED MOLECULAR ORBITAL; LUMO ENERGY; ORGANIC LIGHT-EMITTING DEVICES; RED SHIFT; REORGANIZATION ENERGIES; SINGLE EXCITATION; SOLVENT POLARITY; SPECTRA BLUE SHIFT; SPECTRAL PROPERTIES; SUBSTITUENT AND SOLVENT EFFECTS; THEORETICAL STUDY; TIME-DEPENDENT DENSITY;

ABSORPTION; COMPLEXATION; CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; DOPPLER EFFECT; ELECTRONIC STRUCTURE; EMISSION SPECTROSCOPY; ENERGY GAP; EXCITED STATES; MOLECULAR MODELING; MOLECULAR ORBITALS; RHENIUM COMPOUNDS; SOLIDS; SOLVENTS; SULFUR COMPOUNDS;

ORGANIC POLYMERS;

EID: 78649616002     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp104458u     Document Type: Article

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