Electron affinity and inversion distortion of dibenzo-p-dioxin

被引：4
|
作者：
Lee, JE
Choi, W [1 ]
Odde, S
Mhin, BJ
Balasubramanian, K
机构：
[1] Univ Calif Davis, Inst Data Anal & Visualizat, Livermore, CA 94550 USA
[2] Lawrence Livermore Natl Lab, Chem & Mat Sci Directorate, Livermore, CA 94550 USA
来源：
CHEMICAL PHYSICS LETTERS | 2005年 / 410卷 / 1-3期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1016/j.cplett.2005.05.018
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 photochemical fate of polychlorinated dibenzo-p-dioxins, ubiquitous environmental pollutants, could be highly influenced by electron-donors such as triethylamine. Therefore, it is essential to have electron affinities of these species. We have performed density functional calculations for neutral and anion of dibenzo-p-dioxin (DD) to obtain the adiabatic electron affinity. We find that the order of D-2 and D-2h structures varies with the level of theory. The D-2h neutral DD undergoes inversion distortion into less symmetric D-2 anion upon electron attachment due to C-O-C bond cleavage. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码：142 / 146
页数：5
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