Structures and properties of 1,8,15,22-tetrasubstituted phthalocyaninato zinc and nickel complexes: Substitution and axially coordination effects study based on density functional theory calculations

Journal of Molecular Graphics and Modelling

Volumn 28, Issue 8, 2010, Pages 842-851

  Wan, Liang ^a   Zhang, Yuexing ^a   Qi, Dongdong ^a   Jiang, Jianzhuang ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING   (China)

Author keywords

Density functional theory; Electronic absorption spectra; IR spectra; Phthalocyanine; Substitution effect

Indexed keywords

ATOMIC CHARGE; ATOMIC CHARGE DISTRIBUTIONS; AXIAL COORDINATION; CENTRAL METALS; COORDINATION EFFECTS; DENSITY FUNCTIONAL THEORY CALCULATIONS; ELECTRONIC ABSORPTION SPECTRA; EXPERIMENTAL DATA; FRONTIER MOLECULAR ORBITALS; INFRARED SPECTRUM; INTERMOLECULAR HYDROGEN BONDS; IR SPECTRUM; NICKEL COMPLEX; PERIPHERAL POSITIONS; PHTHALOCYANINE; PHTHALOCYANINE COMPLEXES; PLANARITY; STRUCTURE AND PROPERTIES; SUBSTITUTION EFFECT; SUPRAMOLECULAR STRUCTURE; WATER COORDINATION;

ABERRATIONS; ABSORPTION SPECTRA; ABSORPTION SPECTROSCOPY; ATOMIC SPECTROSCOPY; BOND LENGTH; COORDINATION REACTIONS; DYES; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; HYDROGEN BONDS; INFRARED SPECTROSCOPY; LIGHT ABSORPTION; MOLECULAR MODELING; MOLECULAR ORBITALS; NITROGEN COMPOUNDS; WATER ABSORPTION; ZINC;

DENSITY FUNCTIONAL THEORY;

HYDROGEN; ISOINDOLE DERIVATIVE; PHTHALOCYANINE DERIVATIVE; PHTHALOCYANINE NICKEL; PHTHALOCYANINE ZINC; TRANSITION ELEMENT; UNCLASSIFIED DRUG; WATER;

ABSORPTION SPECTROSCOPY; ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; COMPUTER PROGRAM; CONTROLLED STUDY; DENSITY FUNCTIONAL THEORY; DRUG STRUCTURE; HYDROGEN BOND; INFRARED SPECTROSCOPY; PRIORITY JOURNAL; X RAY CRYSTALLOGRAPHY;

INDOLES; MOLECULAR STRUCTURE; NICKEL; QUANTUM THEORY; RADIATION-SENSITIZING AGENTS; ZINC;

EID: 77951978828     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2010.03.004     Document Type: Article

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