Structures and spectroscopic properties of meso-tetrasubstituted porphyrin complexes: Meso-substitutional and central metallic effect study based on density functional theory calculations

Vibrational Spectroscopy

Volumn 50, Issue 2, 2009, Pages 169-177

  Yao, Ping ^a,b   Han, Shenghao ^a,b   Zhang, Yuexing ^a   Zhang, Xianyao ^a   Jiang, Jianzhuang ^a  

^a SHANDONG UNIVERSITY   (China)

^b SHANDONG UNIVERSITY   (China)

Author keywords

Density functional theory; Electronic absorption spectra; Infrared spectra; Porphyrin; Substitutional effect

Indexed keywords

ATOMIC CHARGE; B3LYP/6-31G; CENTRAL METALS; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELECTRON-WITHDRAWING ABILITY; ELECTRONIC ABSORPTION; ELECTRONIC ABSORPTION SPECTRA; INFRARED SPECTRA; IR SPECTRUM; LUMO ENERGY; MESO POSITIONS; METAL-FREE PORPHYRIN; METALLIC EFFECTS; MOLECULAR ORBITAL ENERGY; PORPHYRIN COMPLEXES; PYRIDYL; PYRIDYL GROUPS; SPECTROSCOPIC PROPERTY; SUBSTITUTIONAL EFFECT; TETRAKIS;

ABSORPTION; ABSORPTION SPECTROSCOPY; ATOMIC SPECTROSCOPY; ATOMS; INFRARED SPECTROSCOPY; LIGHT ABSORPTION; METAL COMPLEXES; METALS; MOLECULAR ORBITALS; MOLECULAR STRUCTURE; ORGANIC POLYMERS; PORPHYRINS; SPECTRUM ANALYSIS; STRUCTURAL METALS; SULFUR COMPOUNDS; X RAY CRYSTALLOGRAPHY; ZINC;

DENSITY FUNCTIONAL THEORY;

EID: 67349280244     PISSN: 09242031     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.vibspec.2008.09.013     Document Type: Article

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