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Original scientific paper

Carcinogenicity of Styrene Oxide: Calculation of Chemical Reactivity

Mojca Kržan ; Institute of Pharmacology and Experimental Toxicology, Faculty of Medicine, University of Ljubljana, Korytkova 2, SI-1001 Ljubljana Slovenia
Janez Mavri ; National Institute of Chemistry, Hajdrihova 19, SI-1001 Ljubljana, P. O. Box 660, Slovenia

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page 317-322

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In this article the calculations of the activation free energy for a chemical reaction between styrene-7,8-oxide and DNA, in particular guanine at position N7, are reported. Calculations were performed
by Hartree-Fock and DFT methods in conjunction with flexible basis sets. Effects of solvation were considered using the Langevin dipoles method. The calculated activation free energies are in good agreement with the experimental value of 26.52 kcal mol−1.


Hartree-Fock and DFT calculations, styrene oxide, chemical reactivity

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