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Carcinogenicity of Styrene Oxide: Calculation of Chemical Reactivity

Mojca Kržan ; Institute of Pharmacology and Experimental Toxicology, Faculty of Medicine, University of Ljubljana, Korytkova 2, SI-1001 Ljubljana Slovenia
Janez Mavri ; National Institute of Chemistry, Hajdrihova 19, SI-1001 Ljubljana, P. O. Box 660, Slovenia

Puni tekst: engleski, pdf (3 MB) str. 317-322 preuzimanja: 575* citiraj
APA 6th Edition
Kržan, M. i Mavri, J. (2009). Carcinogenicity of Styrene Oxide: Calculation of Chemical Reactivity. Croatica Chemica Acta, 82 (1), 317-322. Preuzeto s https://hrcak.srce.hr/38637
MLA 8th Edition
Kržan, Mojca i Janez Mavri. "Carcinogenicity of Styrene Oxide: Calculation of Chemical Reactivity." Croatica Chemica Acta, vol. 82, br. 1, 2009, str. 317-322. https://hrcak.srce.hr/38637. Citirano 08.03.2021.
Chicago 17th Edition
Kržan, Mojca i Janez Mavri. "Carcinogenicity of Styrene Oxide: Calculation of Chemical Reactivity." Croatica Chemica Acta 82, br. 1 (2009): 317-322. https://hrcak.srce.hr/38637
Harvard
Kržan, M., i Mavri, J. (2009). 'Carcinogenicity of Styrene Oxide: Calculation of Chemical Reactivity', Croatica Chemica Acta, 82(1), str. 317-322. Preuzeto s: https://hrcak.srce.hr/38637 (Datum pristupa: 08.03.2021.)
Vancouver
Kržan M, Mavri J. Carcinogenicity of Styrene Oxide: Calculation of Chemical Reactivity. Croatica Chemica Acta [Internet]. 2009 [pristupljeno 08.03.2021.];82(1):317-322. Dostupno na: https://hrcak.srce.hr/38637
IEEE
M. Kržan i J. Mavri, "Carcinogenicity of Styrene Oxide: Calculation of Chemical Reactivity", Croatica Chemica Acta, vol.82, br. 1, str. 317-322, 2009. [Online]. Dostupno na: https://hrcak.srce.hr/38637. [Citirano: 08.03.2021.]

Sažetak
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−1.

Ključne riječi
Hartree-Fock and DFT calculations; styrene oxide; chemical reactivity

Hrčak ID: 38637

URI
https://hrcak.srce.hr/38637

Posjeta: 849 *