MO Calculations of Some Thymine Radicals at the INDO Level
Open Access
- 1 August 1976
- journal article
- research article
- Published by Walter de Gruyter GmbH in Zeitschrift für Naturforschung C
- Vol. 31 (7-8) , 371-376
- https://doi.org/10.1515/znc-1976-7-804
Abstract
The results of MO INDO calculations of some thymine radicals are presented. These include as well as the hydrogen addition radicals the hydroxyl addition radicals to C5 and to C6 of the C5=C6 double bond of the thymine molecule. The radicals resulting from hydrogen abstraction from the methyl group and from the nitrogen N1 are also studied. Except for radicals where the main spin density is localized on nitrogen atoms, the agreement between experimental and theoretical couplings is satisfactory.Keywords
This publication has 2 references indexed in Scilit:
- Free-Radical Formation in Deoxythymidine-5′-Monophosphate γ-Irradiated in Frozen Solution. A Computer-Assisted Analysis of Temperature-Dependent ESR SpectraRadiation Research, 1976
- Free-radical Formation in Irradiated Deoxyribonucleic AcidInternational Journal of Radiation Biology and Related Studies in Physics, Chemistry and Medicine, 1965