Quantitative structure-property relationship studies on direct photolysis of selected polycyclic aromatic hydrocarbons in atmospheric aerosol

被引：40
|
作者：
Chen, JW [1 ]
Quan, X
Yan, Y
Yang, FL
Peijnenburg, WJGM
机构：
[1] Dalian Univ Technol, Sch Chem Engn, Dept Environm Sci & Technol, State Key Lab Dye & Surfactant Fine Chem, Dalian 116012, Peoples R China
[2] Natl Inst Publ Hlth & Environm, Lab Ecotoxicol, NL-3720 BA Bilthoven, Netherlands
来源：
CHEMOSPHERE | 2001年 / 42卷 / 03期
基金：
中国国家自然科学基金;
关键词：
PAH; photolysis; QSPR; aerosol; PM3; Hamiltonian;
D O I：
10.1016/S0045-6535(00)00077-1
中图分类号：
X [环境科学、安全科学];
学科分类号：
08 ; 0830 ;
摘要：
Based on some fundamental quantum chemical descriptors computed by PM3 Hamiltonian, by the use of partial least-squares analysis, a quantitative structure-property relationship model for direct photolysis half-lives of 11 polycyclic aromatic hydrocarbons (PAHs) in atmospheric aerosol under UV irradiation was developed. PAHs with great molecular weight (bulkness) tend to photolyze fast, and PAHs with small absolute electronegativity values and large absolute hardness values, tend to photolyze fast. (C) 2000 Elsevier Science Ltd. All rights reserved.
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页码：263 / 270
页数：8
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