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
相关论文
共 50 条
  • [41] Sorption of dibenzo-p-dioxin/dibenzofuran by high surface area carbonaceous geosorbents
    Qu, Shen
    Johnston, Cliff T.
    Li, Hui
    Teppen, Brian
    Boyd, Stephen A.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014, 248
  • [42] Electronic elasticity-toxicity relationships for polychlorinated dibenzo-p-dioxin congeners
    Asatryan, RS
    Mailyan, NS
    Khachatryan, L
    Dellinger, B
    CHEMOSPHERE, 2002, 48 (02) : 227 - 236
  • [43] BIOANALYSIS OF POLYCHLORINATED DIBENZOFURAN AND DIBENZO-P-DIOXIN MIXTURES IN FLY-ASH
    SAWYER, T
    BANDIERA, S
    SAFE, S
    HUTZINGER, O
    OLIE, K
    CHEMOSPHERE, 1983, 12 (4-5) : 529 - 535
  • [44] Nonradiative deactivation of the lowest excited triplet state of the dibenzo-p-dioxin molecule
    E. A. Gastilovich
    V. G. Klimenko
    L. V. Volkova
    R. N. Nurmukhametov
    Optics and Spectroscopy, 2011, 111 : 766 - 775
  • [45] The Role of Hydrology in the Polychlorinated Dibenzo-p-dioxin and Dibenzofuran Distributions in a Lowland River
    Urbaniak, Magdalena
    Kiedrzynska, Edyta
    Kiedrzynski, Marcin
    Zielinski, Marek
    Grochowalski, Adam
    JOURNAL OF ENVIRONMENTAL QUALITY, 2015, 44 (04) : 1171 - 1182
  • [46] Quasi-line phosphorescence spectra of dibenzo-p-dioxin at 77 K
    Nurmukhametov, RN
    Klimenko, VG
    Belaits, IL
    Lebedev, SA
    ZHURNAL FIZICHESKOI KHIMII, 1997, 71 (01): : 148 - 151
  • [47] TRANSFORMATION OF DIBENZO-P-DIOXIN BY PSEUDOMONAS SP STRAIN HH69
    HARMS, H
    WITTICH, RM
    SINNWELL, V
    MEYER, H
    FORTNAGEL, P
    FRANCKE, W
    APPLIED AND ENVIRONMENTAL MICROBIOLOGY, 1990, 56 (04) : 1157 - 1159
  • [48] Mechanistic studies on the dibenzofuran and dibenzo-p-dioxin formation reactions from anthracene
    Zhang, Ruiming
    Zhuang, Tao
    Zhang, Qingzhu
    Wang, Wenxing
    SCIENCE OF THE TOTAL ENVIRONMENT, 2019, 662 : 41 - 47
  • [49] PHOTOLYSIS OF PENTACHLOROPHENOL-TREATED WOOD - CHLORINATED DIBENZO-P-DIOXIN FORMATION
    LAMPARSKI, LL
    STEHL, RH
    JOHNSON, RL
    ENVIRONMENTAL SCIENCE & TECHNOLOGY, 1980, 14 (02) : 196 - 200
  • [50] Body mass index and serum chlorinated dibenzo-p-dioxin and dibenzofuran levels
    Collins, James J.
    Bodner, Kenneth
    Burns, Carol J.
    Budinsky, Robert A.
    Lamparski, Les L.
    Wilken, Michael
    Martin, Greg D.
    Carson, Michael L.
    CHEMOSPHERE, 2007, 66 (06) : 1079 - 1085
12345