Electronic structure of porphyrin complexes of cobalt (in Russian)
Journal Article
·
· Theor. Exp. Chem. (Engl. Transl.); (United States)
The electronic structure of Co(I) and Co(II) porphyrin has been investigated by the MO-LCAO-SCF method in the CNDO/2 approximation. It has been shown that as a result of the one-electron reduction of the original Co(II) porphine, the extra electron is localized to a considerable degree on the central ion of the complex. Consequently, the spatial structure of cobalt porphine may be altered, and the cobalt ion can deviate from the plane of the macrocyclic ligand. The interaction of molecular oxygen with Co(I) porphine has been investigated, and it has been established that the formation of a complex of the bent type, in which the O/sub 2/ molecule is at a 135/sup 0/ angle to the plane of the ligand, is most favorable.
- Research Organization:
- L.V. Pisarzhevskii Institute of Physical Chemistry, Kiev, USSR
- OSTI ID:
- 6090489
- Journal Information:
- Theor. Exp. Chem. (Engl. Transl.); (United States), Journal Name: Theor. Exp. Chem. (Engl. Transl.); (United States) Vol. 21:1; ISSN TEXCA
- Country of Publication:
- United States
- Language:
- Russian
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
CARBOXYLIC ACIDS
CATALYTIC EFFECTS
CHARGE DISTRIBUTION
COBALT COMPLEXES
COHERENT SCATTERING
COMPLEXES
DIFFRACTION
EFFECTIVE CHARGE
ELECTRON DENSITY
ELECTRONIC STRUCTURE
ENERGY SPECTRA
HETEROCYCLIC ACIDS
HETEROCYCLIC COMPOUNDS
LCAO METHOD
LIGANDS
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
ORGANIC ACIDS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
PORPHYRINS
QUANTUM MECHANICS
REDOX POTENTIAL
SCATTERING
SELF-CONSISTENT FIELD
SPECTRA
TRANSITION ELEMENT COMPLEXES
X-RAY DIFFRACTION
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
CARBOXYLIC ACIDS
CATALYTIC EFFECTS
CHARGE DISTRIBUTION
COBALT COMPLEXES
COHERENT SCATTERING
COMPLEXES
DIFFRACTION
EFFECTIVE CHARGE
ELECTRON DENSITY
ELECTRONIC STRUCTURE
ENERGY SPECTRA
HETEROCYCLIC ACIDS
HETEROCYCLIC COMPOUNDS
LCAO METHOD
LIGANDS
MATHEMATICAL MODELS
MECHANICS
MOLECULAR ORBITAL METHOD
ORGANIC ACIDS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
PORPHYRINS
QUANTUM MECHANICS
REDOX POTENTIAL
SCATTERING
SELF-CONSISTENT FIELD
SPECTRA
TRANSITION ELEMENT COMPLEXES
X-RAY DIFFRACTION