Structures and spectroscopic properties of nonperipherally and peripherally substituted metal-free phthalocyanines: A substitution effect study based on density functional theory calculations

Journal of Molecular Graphics and Modelling

Volumn 29, Issue 3, 2010, Pages 470-480

  Zhong, Aimin ^b   Zhang, Yuexing ^a   Bian, Yongzhong ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING   (China)

^b PEKING UNIVERSITY   (China)

Author keywords

Density functional theory; Electronic structure; Metal free phthalocyanine; Spectroscopic property; Substitution effect

Indexed keywords

ATOMIC CHARGE; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELECTRON DONATING PROPERTIES; ELECTRONIC ABSORPTION; ELECTRONIC ABSORPTION SPECTRA; INFRARED AND RAMAN SPECTRA; IR SPECTRUM; METAL-FREE PHTHALOCYANINE; METHOXYL GROUPS; METHYLTHIO GROUP; NON-PLANAR STRUCTURES; PERIPHERAL POSITIONS; PHTHALOCYANINE COMPOUNDS; SPECTROSCOPIC PROPERTY; STRUCTURAL PARAMETER; SUBSTITUTION EFFECT; TIME-DEPENDENT DFT;

ABSORPTION; ATOMIC SPECTROSCOPY; CHEMICAL BONDS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; LIGHT ABSORPTION; METALS; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLECULAR STRUCTURE; NITROGEN COMPOUNDS; RAMAN SPECTROSCOPY; STRUCTURAL PROPERTIES; X RAY CRYSTALLOGRAPHY;

DENSITY FUNCTIONAL THEORY;

PHTHALOCYANINE;

ABSORPTION; ARTICLE; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; PRIORITY JOURNAL; SPECTROSCOPY; SUBSTITUTION LINE; X RAY CRYSTALLOGRAPHY;

COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; INDOLES; METALS; MOLECULAR STRUCTURE; QUANTUM THEORY; SPECTRUM ANALYSIS;

EID: 78649519304     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2010.09.003     Document Type: Article

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