Electron affinity and inversion distortion of dibenzo-p-dioxin
SCIE
SCOPUS
- Title
- Electron affinity and inversion distortion of dibenzo-p-dioxin
- Authors
- Lee, JE; Choi, W; Odde, S; Mhin, BJ; Balasubramanian, K
- Date Issued
- 2005-07-10
- Publisher
- ELSEVIER SCIENCE BV
- Abstract
- 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.
- Keywords
- DENSITY-FUNCTIONAL THEORY; DFT CALCULATION; PATTERN
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/24502
- DOI
- 10.1016/J.CPLETT.2005.05.018
- ISSN
- 0009-2614
- Article Type
- Article
- Citation
- CHEMICAL PHYSICS LETTERS, vol. 410, no. 39816, page. 142 - 146, 2005-07-10
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