Correlation between photolysis rate constants of polycyclic aromatic hydrocarbons and frontier molecular orbital energy

被引:45
作者
Chen, JW
Kong, LR
Zhu, CM
Huang, QG
Wang, LS
机构
[1] Deportment of Environmental Science and Engineering, Nanjing University, State Key Laboratory of Pollution Control and Resource Reuse
关键词
D O I
10.1016/0045-6535(96)00250-0
中图分类号
X [环境科学、安全科学];
学科分类号
08 ; 0830 ;
摘要
In the present study, pseudo-first-order direct photolysis rate constants of 17 PAHs were determined. Basing on the frontier molecular energy, E(homo) and E(lumo), a QSPR equation was obtained. The obtained equation can be used to predict photolysis rate constants of PAHs under the irradation of medium pressure mercury lamp. As shown in the following equation, the obtained relationship between the logarithm of photolysis rate constants(logk(exp)) and E(lumo)-E(homo) gap was parabolic. logk(exp)=-32.738+9.770(E(lumo)-E(homo))-0.715(E(lumo)-E(homo))(2) n=17, r=0.921, SE=0.322, F=38.911, p=0.0000 Where r is the multiple correlation coefficient, SE is the standard error of estimates for the full regression, F is the F value for analysis of variance, p is the significance level. The obtained parabolic relationship is reasonable when internal and external factors controlling photolysis rate are considered. Copyright (C) 1996 Elsevier Science Ltd.
引用
收藏
页码:1143 / 1150
页数:8
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