Ab Initio quantum mechanical characterization of the ground electronic state of benzo(a)pyrene. Implications for the mechanism of PAH oxidation to expoxides by cytochrome P-450
Conference
·
OSTI ID:5229207
Electronic properties have an important role in the metabolism of benzo(a)pyrene (BP) and the mutagenic action of its metabolites. In this paper, the ground electronic state of BP is characterized by the ab initio molecular fragment floating spherical Gaussian orbital method, and a speculative structural-electronic mechanism is presented for the oxidation of PAHs to epoxides by cytochrome P-450.
- Research Organization:
- Argonne National Lab., Ill. (USA)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-31-109-ENG-38
- OSTI ID:
- 5229207
- Report Number(s):
- CONF-770963-4
- Resource Relation:
- Conference: 2. international symposium on polynuclear aromatic hydrocarbons, Columbus, OH, USA, 27 Sep 1977
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BENZOPYRENE
ELECTRONIC STRUCTURE
CYTOCHROMES
CHEMICAL REACTIONS
POLYCYCLIC AROMATIC HYDROCARBONS
OXIDATION
EPOXIDES
MOLECULAR ORBITAL METHOD
AROMATICS
CONDENSED AROMATICS
HYDROCARBONS
ORGANIC COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
PIGMENTS
400301* - Organic Chemistry- Chemical & Physicochemical Properties- (-1987)
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
BENZOPYRENE
ELECTRONIC STRUCTURE
CYTOCHROMES
CHEMICAL REACTIONS
POLYCYCLIC AROMATIC HYDROCARBONS
OXIDATION
EPOXIDES
MOLECULAR ORBITAL METHOD
AROMATICS
CONDENSED AROMATICS
HYDROCARBONS
ORGANIC COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
PIGMENTS
400301* - Organic Chemistry- Chemical & Physicochemical Properties- (-1987)