Substituent effects on the structure-property relationship of unsymmetrical methyloxy and methoxycarbonyl phthalocyanines: DFT and TDDFT theoretical studies

Journal of Molecular Graphics and Modelling

Volumn 35, Issue , 2012, Pages 57-65

  Zhang, Lijuan ^a   Qi, Dongdong ^a   Zhao, Luyang ^a   Bian, Yongzhong ^a   Li, Wenjun ^a  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY BEIJING   (China)

Author keywords

Density functional theory; Q band splitting, Photon induced electron transference; Substituent effect; Unsymmetrical phthalocyanine

Indexed keywords

DENSITY FUNCTIONAL THEORIES (DFT); DFT AND TDDFT; ELECTRONIC ABSORPTION SPECTRA; ELECTRONWITHDRAWING; ELECTROSTATIC POTENTIALS; FRONTIER MOLECULAR ORBITALS; MICROSCOPIC MECHANISMS; MOLECULAR DESIGN; MULTIBAND; PHTHALOCYANINE COMPOUNDS; POLARIZATION EFFECT; Q-BAND SPLITTING, PHOTON-INDUCED ELECTRON TRANSFERENCE; STRUCTURE PROPERTY RELATIONSHIPS; SUBSTITUENT EFFECT; THEORETICAL STUDY; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; UNSYMMETRICAL PHTHALOCYANINE; UV-VIS SPECTRA; ZINC ATOMS; ZINC PHTHALOCYANINES;

DENSITY FUNCTIONAL THEORY; ELECTRON TRANSITIONS; ELECTRONIC STRUCTURE; HYDROGEN; MOLECULAR ORBITALS; PHOTONS; STEEL BEAMS AND GIRDERS; ZINC; ZINC COMPOUNDS;

NITROGEN COMPOUNDS;

HYDROGEN; METHOXYCARBONYL PHTHALOCYANINE; METHYLOXY PHTHALOCYANINE; PHTHALOCYANINE DERIVATIVE; PHTHALOCYANINE ZINC; UNCLASSIFIED DRUG;

ABSORPTION; ARTICLE; CALCULATION; DENSITY FUNCTIONAL THEORY; MICROSCOPY; POLARIZATION; PRIORITY JOURNAL; SIMULATION; STATIC ELECTRICITY; STRUCTURE ACTIVITY RELATION; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

ALGORITHMS; COMPUTER SIMULATION; ELECTROCHEMISTRY; INDOLES; ISOMERISM; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PHOTOCHEMICAL PROCESSES; QUANTUM THEORY; SPECTROPHOTOMETRY, ULTRAVIOLET; ZINC COMPOUNDS;

EID: 84859789384     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2011.11.005     Document Type: Article

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