Carcinogenicity of Styrene Oxide: Calculation of Chemical Reactivity

Croatica Chemica Acta

Kržan, Mojca¹  Mavri, Janez² 

[1] Institute of Pharmacology and Experimental Toxicology, Faculty of Medicine, University of Ljubljana, Korytkova 2, SI-1001 Ljubljana Slovenia;National Institute of Chemistry, Hajdrihova 19, SI-1001 Ljubljana, P. O. Box 660, Slovenia

关键词: Hartree-Fock and DFT calculations;    styrene oxide;    chemical reactivity;   

DOI  :  

学科分类：化学（综合）

来源: Croatica Chemica Acta

【 摘 要 】

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...

【 授权许可】

Unknown