Influence of annelation on the electronic properties of phthalocyanine macrocycles

Journal Article · · Chemistry of Materials; (USA)

DOI:https://doi.org/10.1021/cm00008a009· OSTI ID:7121504

Orti, E; Piqueras, M C; Crespo, R ^[1]; Bredas, J L ^[2]

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1. Universidad de Valencia (Spain)
2. Universite de Mons (Belgium)

The authors present the results of valence effective Hamiltonian (VEH) nonempirical pseudopotential calculations on the electronic structure of various macrocycles including tetraazaporphyrin, phthalocyanine, 2,3-naphthalocyanine, 1,2-naphthalocyamine, and phenanthrenocyanine. They focus their attention on the evolution of the oxidation potentials and lowest optical absorptions as a function of linear or angular annelation of benzene rings onto the basic tetraazaporphyrin macrocycle. The VEH results are found to agree with cyclic voltammetry and optical absorption experimental data.

• OSTI ID: 7121504
• Journal Information: Chemistry of Materials; (USA), Journal Name: Chemistry of Materials; (USA) Vol. 2:2; ISSN CMATE; ISSN 0897-4756
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CALCULATION METHODS
DATA
DYES
ELECTRICAL PROPERTIES
ELECTRONIC STRUCTURE
HAMILTONIANS
HETEROCYCLIC COMPOUNDS
INFORMATION
MATHEMATICAL MODELS
MATHEMATICAL OPERATORS
NUMERICAL DATA
ORGANIC COMPOUNDS
PHTHALOCYANINES
PHYSICAL PROPERTIES
QUANTUM OPERATORS
THEORETICAL DATA