Electronic elasticity-toxicity relationships for polychlorinated dibenzo-p-dioxin congeners

被引：19

作者：

Asatryan, RS

Mailyan, NS

Khachatryan, L

Dellinger, B

机构：

[1] Louisiana State Univ, Dept Chem, Baton Rouge, LA 70803 USA

[2] Armenian Acad Sci, Inst Chem Phys, Yerevan 375014, Armenia

来源：

CHEMOSPHERE | 2002年 / 48卷 / 02期

基金：

美国国家科学基金会;

关键词：

dioxins; toxicity; 2,3,7,8-TCDD; polarizability; hyperpolarizabilities; heat of formation; quantum chemical calculations;

D O I：

10.1016/S0045-6535(02)00065-6

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

SCF-MO computations have been performed on tetra- to octa-chlorinated dibenzo-p-dioxin congeners (PCDD) using an MNDO-PM3 Hamiltonian. Qualitative relationships were developed between empirical, international-toxic equivalence factors for PCDD congeners and their relative (specific) polarizabilities and mean values of second hyperpolarizabilities estimated using finite-field theory. (C) 2002 Elsevier Science Ltd. All rights reserved.

引用

页码：227 / 236

页数：10