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
Abstract
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.
- Authors:
- Publication Date:
- Research Org.:
- Argonne National Lab., Ill. (USA)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 5229207
- Report Number(s):
- CONF-770963-4
- DOE Contract Number:
- W-31-109-ENG-38
- Resource Type:
- Conference
- Resource Relation:
- Conference: 2. international symposium on polynuclear aromatic hydrocarbons, Columbus, OH, USA, 27 Sep 1977
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 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)
Citation Formats
Shipman, L M. 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. United States: N. p., 1977.
Web.
Shipman, L M. 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. United States.
Shipman, L M. 1977.
"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". United States. https://www.osti.gov/servlets/purl/5229207.
@article{osti_5229207,
title = {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},
author = {Shipman, L M},
abstractNote = {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.},
doi = {},
url = {https://www.osti.gov/biblio/5229207},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 01 00:00:00 EST 1977},
month = {Sat Jan 01 00:00:00 EST 1977}
}
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