Effect of trimethylsilyl substitution on the structure and properties of phthalocyanine: A density functional theory study

International Journal of Quantum Chemistry

Volumn 88, Issue 3, 2002, Pages 331-341

  Gong, Xue Dong ^a   Xiao, He Ming ^a,b   Gao, Pin ^a   Tian, He ^a  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

Author keywords

Density functional theory; Geometry; Infrared spectrum; Thermodynamic functions; Trimethylsilyl substituted phthalocyanine; Ultraviolet visible spectrum

Indexed keywords

BAND STRUCTURE; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; HYDROGEN; INFRARED SPECTROSCOPY; ISOMERS; MOLECULAR VIBRATIONS; PROBABILITY DENSITY FUNCTION; SPECIFIC HEAT; SUBSTITUTION REACTIONS; THERMODYNAMICS; ULTRAVIOLET RADIATION;

DENSITY FUNCTIONAL THEORY; ELECTRONIC ABSORPTION SPECTRA; HEATS OF FORMATION; INFRARED SPECTRUM; ISOINDOLE; PHTHALOCYANINE; Q ABSORPTION BANDS; SINGEL POINT ENERGIES; TRIMETHYLSILYL; ULTRAVIOLET VISIBLE SPECTRUM;

AMINES;

EID: 0037024148     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.10168     Document Type: Article

References (46)