Estimation of the electron affinities of nucleobases using thermochemical data and structural considerations

被引：9
|
作者：
Harinipriya, S [1 ]
Sangaranarayanan, MV [1 ]
机构：
[1] Indian Inst Technol, Dept Chem, Madras 600036, Tamil Nadu, India
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2003年 / 644卷 / 1-3期
关键词：
electron affinity; nucleobases; resonance energies; tautomeric structures; enthalpy of formation;
D O I：
10.1016/S0022-2860(02)00469-6
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 vertical electron affinities (EA(v)) of the nucleobases are calculated using the enthalpy of formation of the neutral species and the corresponding radical anions. The contribution of resonance energies and tautomeric forms is taken into account. The methodology yields EAv values consistent with those obtained from recent density functional theories and experimental data. The validity of the procedure to other types of organic compounds is indicated. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：133 / 138
页数：6
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