title: Guanine alkylation by ethylene oxide: calculation of chemical reactivity.
abstract: 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.
authors.affiliation: National Institute of Chemistry, Ljubljana, Slovenia.
authors.forename: Agata
authors.initials: A
authors.lastname: Kranjc
authors.forename: Janez
authors.initials: J
authors.lastname: Mavri
mesh_terms: D000478:Alkylation; D003198:Computer Simulation; D005027:Ethylene Oxide / Q000737:chemistry*; D006147:Guanine / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory
chemical_list: D006147:Guanine; D005027:Ethylene Oxide