Details

Autor(en) / Beteiligte

• Krzan, Mojca
• Mavri, Janez

Titel

Carcinogenicity of Styrene Oxide: Calculation of Chemical Reactivity

Ist Teil von

• Croatica chemica acta, 2009, Vol.82 (1), p.317-322

Ort / Verlag

Zagreb: Croatica Chemica Acta, Croatian Chemical Society

Erscheinungsjahr

2009

Quelle

EZB Electronic Journals Library

Beschreibungen/Notizen

• 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^sup -1^. [PUBLICATION ABSTRACT]