Study of Energies and Geometries of Dibenzo[a,h]pyrene, Its Epoxides and Related Compounds

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Title:Study of Energies and Geometries of Dibenzo[a,h]pyrene, Its Epoxides and Related Compounds
Creators:
Rioseras-Garcia, Maria-Jesús J.
Hernando-Huelmo, Jose-Maria
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 66, 4, pp. 631-640
Uncontrolled Keywords:Semiempirical methods, Oxidations, AM1 calculations, Dibenzo[<i>a</i>,<i>h</i>]pyrene, Carcinogens, Dibenzo[<i>a</i>,<i>h</i>]pyrene epoxides

Abstract

A conformational study of energies and geometries of stable compounds obtained from dibenzo[<i>a</i>,<i>h</i>]pyrene by enzymatic treatment with oxygen was carried out using the semiempirical AM1 quantum mechanical method. The energies of possible isomers are strongly dependent on the position occupied by the oxygen atom in the epoxides obtained from dibenzo[<i>a</i>,<i>h</i>]pyrene. <p>

Title:Study of Energies and Geometries of Dibenzo[a,h]pyrene, Its Epoxides and Related Compounds
Creators:
Rioseras-Garcia, Maria-Jesús J.
Hernando-Huelmo, Jose-Maria
Uncontrolled Keywords:Semiempirical methods, Oxidations, AM1 calculations, Dibenzo[<i>a</i>,<i>h</i>]pyrene, Carcinogens, Dibenzo[<i>a</i>,<i>h</i>]pyrene epoxides
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:66
Number:4
Page Range:pp. 631-640
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20010631UNSPECIFIED
ID Code:1816
Item Type:Article
Deposited On:06 Feb 2009 17:12
Last Modified:06 Feb 2009 16:13

Citation

Rioseras-Garcia, Maria-Jesús J.; Hernando-Huelmo, Jose-Maria (2001) Study of Energies and Geometries of Dibenzo[a,h]pyrene, Its Epoxides and Related Compounds. Collection of Czechoslovak Chemical Communications, 66 (4). pp. 631-640. ISSN 0010-0765

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