Westhof E, van Rooten M
Z Naturforsch C Biosci. 1976 Jul-Aug;31(7-8):371-6. doi: 10.1515/znc-1976-7-804.
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.
给出了一些胸腺嘧啶自由基的MO INDO计算结果。这些自由基包括向胸腺嘧啶分子C5 = C6双键的C5和C6添加氢自由基以及添加羟基自由基。还研究了从甲基和氮N1夺取氢产生的自由基。除了主要自旋密度定域在氮原子上的自由基外，实验耦合和理论耦合之间的一致性令人满意。
