Electronic elasticity-toxicity relationships for polychlorinated dibenzo-p-dioxin congeners |
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| Authors: | Asatryan Ruben S Mailyan Narine Sh Khachatryan Lavrent Dellinger Barry |
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| Institution: | Institute of Chemical Physics, Academy of Sciences of Armenia, Yerevan. |
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| Abstract: | 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. |
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