A theoretical study of 5-halouracils: electron affinities, ionization potentials and dissociation of the related anions

被引：116

作者：

Wetmore, SD

Boyd, RJ ^{[1
]}

Eriksson, LA

机构：

[1] Dalhousie Univ, Dept Chem, Halifax, NS B3H 4J3, Canada

[2] Uppsala Univ, Dept Biochem, S-75123 Uppsala, Sweden

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 343卷 / 1-2期

基金：

加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1016/S0009-2614(01)00652-2

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The gas phase and solution electron affinities and ionization potentials of uracil, thymine and a series of 5-halouracils (5XU, X = F, Cl, Br) are investigated with B3LYP. Halogen substitution has a smaller effect on the IP than the EA of U. The EAs are calculated to increase according to T < U < 5FU < 5CIU < 5BrU. The calculated barriers for the dissociation of the resulting 5XU anions to X- plus uracil-centered radicals decrease along the series 5FU(-) > 5CIU(-) > 5BrU(-). The calculated trends are consistent with suggestions that 5XUs enhance the sensitivity of deoxyribonucleic acid, DNA (ribonucleic acid, RNA) to ionizing radiation and that 5BrU leads to the greatest enhancement. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：151 / 158

页数：8

共 27 条

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