Quantitative structure-property relationship studies on direct photolysis of selected polycyclic aromatic hydrocarbons in atmospheric aerosol.
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.
Chen
J
J
Department of Environmental Science and Technology, School of Chemical Engineering, State Key Laboratory of Dye and Surfactant Fine Chemicals, Dalian University of Technology, People's Republic of China. destqc@dlut.edu.cn
Quan
X
X
Yan
Y
Y
Yang
F
F
Peijnenburg
W J
WJ
D001272:Atmosphere / Q000737:chemistry*; D016018:Least-Squares Analysis; D010782:Photolysis / Q000528:radiation effects; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry* / Q000378:metabolism; D021281:Quantitative Structure-Activity Relationship; D014466:Ultraviolet Rays
D011084:Polycyclic Aromatic Hydrocarbons