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

Authors
Chen, JW Quan, X Yan, Y Yang, FL Peijnenburg, WJGM
Citation
Jw. Chen et al., Quantitative structure-property relationship studies on direct photolysis of selected polycyclic aromatic hydrocarbons in atmospheric aerosol, CHEMOSPHERE, 42(3), 2001, pp. 263-270
Citations number
20
Categorie Soggetti
Environment/Ecology
Journal title
CHEMOSPHERE
ISSN journal
00456535 → ACNP
Volume
42
Issue
3
Year of publication
2001
Pages
263 - 270
Database
ISI
SICI code
0045-6535(200101)42:3<263:QSRSOD>2.0.ZU;2-A
Abstract
Based on some fundamental quantum chemical descriptors computed by PM3 Hami ltonian, by the use of partial least-squares analysis, a quantitative struc ture-property relationship model for direct photolysis half-lives of 11 pol ycyclic aromatic hydrocarbons (PAHs) in atmospheric aerosol under UV irradi ation was developed. PAHs with great molecular weight (bulkness) tend to ph otolyze fast, and PAHs with small absolute electronegativity values and lar ge absolute hardness values, tend to photolyze fast. (C) 2000 Elsevier Scie nce Ltd. All rights reserved.