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ELECTRONIC ELASTICITY-TOXICITY RELATIONSHIPS FOR POLYCHLORINATED DIBENZO-P-DIOXIN CONGENERS. (R826166)
Citation:
Asatryan, R. S., N. S. Mailyan, L. Khachatryan, AND B. Dellinger. ELECTRONIC ELASTICITY-TOXICITY RELATIONSHIPS FOR POLYCHLORINATED DIBENZO-P-DIOXIN CONGENERS. (R826166). CHEMOSPHERE. American Chemical Society, Washington, DC, 48(2):227-236, (2002).
Description:
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.
Author Keywords: Dioxins; Toxicity; 2,3,7,8-TCDD; Polarizability; Hyperpolarizabilities; Heat of formation; Quantum chemical calculations