Molecular models of zinc phthalocyanines: Semi-empirical molecular orbital computations and physicochemical properties studied by molecular mechanics simulations

Radiation Physics and Chemistry

Volumn 72, Issue 2-3, 2005, Pages 367-379

  Gantchev, Tsvetan G ^a   Van Lier, Johan E ^a   Hunting, Darel J ^a  

^a UNIVERSITÉ DE SHERBROOKE   (Canada)

Author keywords

AM1; Chemical electronegativity and hardness; Electron affinity; Excited states; Free radicals; Ionization potential; Molecular mechanics; Molecular orbital; Reducing and oxidation potential; Semi empirical; Solvation free energy; Zinc phthalocyanine

Indexed keywords

EXCITED STATE DIMERS; MOLECULAR ORBITAL (MO); MULLIKEN ELECTRON POPULATION ANALYSIS; TRIPLET STATES;

FREE RADICALS; GEOMETRY; MOLECULAR STRUCTURE; OPTIMIZATION; ORBITAL LABORATORIES; OXIDATION; PHOTOSENSITIVITY;

STATE ASSIGNMENT;

FREE RADICAL; PHTHALOCYANINE DERIVATIVE; ZINC DERIVATIVE;

ARTICLE; ELECTRON; ELECTRON TRANSPORT; EMPIRICISM; GEOMETRY; HARDNESS; IONIZATION; MOLECULAR MODEL; OXIDATION REDUCTION POTENTIAL; PHOTOSENSITIZATION; PHYSICAL CHEMISTRY; QUANTUM MECHANICS; STRUCTURE ANALYSIS; THEORETICAL STUDY; THREE DIMENSIONAL IMAGING;

EID: 9744241677     PISSN: 0969806X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.radphyschem.2004.06.012     Document Type: Article

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