Probing the electronic structure of β, β'-fused quinoxalino porphyrins and tetraazaanthracene-bridged bis-porphyrins with resonance Raman spectroscopy and density functional theory

Journal of Molecular Structure

Volumn 1029, Issue , 2012, Pages 187-198

  Elliott, Anastasia B S ^a   Gordon, Keith C ^a   Khoury, Tony ^b   Crossley, Maxwell J ^b  

^a UNIVERSITY OF OTAGO   (New Zealand)

^b UNIVERSITY OF SYDNEY   (Australia)

Author keywords

DFT; Fused quinoxalino porphyrin; Raman; Resonance Raman; Wavepacket theory

Indexed keywords

B3LYP/6-31G; BAND POSITION; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT; DFT CALCULATION; ELECTRONIC PARAMETERS; ELECTRONIC TRANSITION; FRONTIER MOLECULAR ORBITALS; FUNCTIONALS; MEAN ABSOLUTE DEVIATIONS; NORMAL MODES; OPTIMISATIONS; RAMAN; REORGANISATION; RESONANCE RAMAN; RESONANCE RAMAN SPECTROSCOPY; TIME-DEPENDENT DFT; VIBRATIONAL MODES; WAVE-PACKET ANALYSIS;

CAMS; ELECTRONIC STRUCTURE; MOLECULAR ORBITALS; PORPHYRINS; RESONANCE; WAVE PACKETS;

DENSITY FUNCTIONAL THEORY;

EID: 84869043809     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2012.06.017     Document Type: Article

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