Guanine alkylation by ethylene oxide: Calculation of chemical reactivity

被引：21

作者：

Kranjc, Agata

Mavri, Janez

机构：

[1] Natl Inst Chem, SI-1001 Ljubljana, Slovenia

[2] Scuola Int Super Studi Avanzati, SISSA, ISAS, I-34014 Trieste, Italy

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2006年 / 110卷 / 17期

关键词：

D O I：

10.1021/jp055092z

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this paper we report on calculations of the activation free energy for a chemical reaction between ethylene oxide and guanine. Ethylene oxide is biologically relevant per se and is also a model compound for numerous ultimate carcinogens. Calculations were performed on the medium-high ab initio, DFT, and semiempirical MO levels. Effects of solvation were considered using the Langevine dipole method and solvent reaction field method of Tomasi and co-workers. The calculated activation free energies are in reasonable agreement with the experimental value.

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页码：5740 / 5744

页数：5

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