Guanine Alkylation by Ethylene Oxide:  Calculation of Chemical Reactivity

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, D...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2006-05, Vol.110 (17), p.5740-5744
Main Authors: Kranjc, Agata, Mavri, Janez
Format: Article
Language:English
Subjects:
Alkylation
Computer Simulation
Ethylene Oxide - chemistry
Guanine - chemistry
Models, Chemical
Models, Molecular
Molecular Structure
Quantum Theory
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Summary: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.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp055092z