Theoretical investigation of the molecular, electronic structures and vibrational spectra of a series of first transition metal phthalocyanines

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 67, Issue 5, 2007, Pages 1232-1246

  Liu, Zhongqiang ^a,b   Zhang, Xianxi ^a,c   Zhang, Yuexing ^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 orbital; Molecular structure; Phthalocyanine; Raman spectra

Indexed keywords

CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; MOLECULAR ORBITALS; MOLECULAR STRUCTURE; TRANSITION METAL ALLOYS; VIBRATIONAL SPECTRA;

ATOMIC CHARGE; METALLOPHTHALOCYANINES; OPTIMIZED GEOMETRIES; SIMULATED ORDER; VIBRATIONAL BANDS;

ORGANOMETALLICS;

INDOLE DERIVATIVE; PHTHALOCYANINE; TRANSITION ELEMENT;

ARTICLE; CHEMISTRY; ELECTRON; INFRARED SPECTROPHOTOMETRY; RAMAN SPECTROMETRY; THERMODYNAMICS; VIBRATION;

ELECTRONS; INDOLES; SPECTROPHOTOMETRY, INFRARED; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS; TRANSITION ELEMENTS; VIBRATION;

EID: 34347326315     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2006.10.013     Document Type: Article

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