Title of article
Electronic elasticity–toxicity relationships for polychlorinated dibenzo-p-dioxin congeners
Author/Authors
Ruben S. Asatryan، نويسنده , , Narine Sh. Mailyan، نويسنده , , Lavrent Khachatryan، نويسنده , , Barry Dellinger، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2002
Pages
10
From page
227
To page
236
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.
Keywords
7 , polarizability , Quantum chemical calculations , Hyperpolarizabilities , 3 , toxicity , Dioxins , Heat of formation , 2 , 8-TCDD
Journal title
Chemosphere
Serial Year
2002
Journal title
Chemosphere
Record number
736189
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