The molecular, electronic structures and vibrational spectra of metal-free, N,N′-dideuterio and magnesium tetra-2,3-pyridino-porphyrazines: Density functional calculations

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 65, Issue 2, 2006, Pages 467-480

  Liu, Zhongqiang ^a,b   Zhang, Xianxi ^a,c   Zhang, Yuexing ^a   Li, Renjie ^a   Jiang, Jianzhuang ^a  

^a SHANDONG UNIVERSITY   (China)

^b QILU UNIVERSITY OF TECHNOLOGY   (China)

^c LIAOCHENG UNIVERSITY   (China)

Author keywords

DFT method; Electronic structure; IR spectra; Molecular structure; Raman spectra; Tetra 2,3 pyridino porphyrazine

Indexed keywords

DFT METHOD; IR SPECTRA; MOLECULAR ORBITAL; TETRA-2,3-PYRIDINO-PORPHYRAZINE;

ELECTRONIC STRUCTURE; INFRARED RADIATION; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION; RAMAN SCATTERING; SPECTRUM ANALYSIS;

MAGNESIUM COMPOUNDS;

MAGNESIUM; METALLOPORPHYRIN; PYRIDINE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; ELECTRON; INFRARED SPECTROSCOPY; PHYSICAL CHEMISTRY; QUANTUM THEORY; RAMAN SPECTROMETRY; VIBRATION;

CHEMISTRY, PHYSICAL; ELECTRONS; MAGNESIUM; METALLOPORPHYRINS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PHYSICOCHEMICAL PHENOMENA; PYRIDINES; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; VIBRATION;

EID: 33747891081     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2005.11.027     Document Type: Article

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