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

Ruben S. Asatryan; Narine Sh Mailyan; Lavrent Khachatryan; Barry Dellinger

doi:10.1016/S0045-6535(02)00065-6

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

Ruben S. Asatryan
, Narine Sh Mailyan
, Lavrent Khachatryan
, Barry Dellinger

Department of Mechanical and Aerospace Engineering

National Academy of Sciences of the Republic of Armenia
Louisiana State University

Research output: Contribution to journal › Article › peer-review

23 Scopus citations

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.

Original language	English
Pages (from-to)	227-236
Number of pages	10
Journal	Chemosphere
Volume	48
Issue number	2
DOIs	https://doi.org/10.1016/S0045-6535(02)00065-6
State	Published - 2002

Keywords

2,3,7,8-TCDD
Dioxins
Heat of formation
Hyperpolarizabilities
Polarizability
Quantum chemical calculations
Toxicity

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10.1016/S0045-6535(02)00065-6

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title = "Electronic elasticity-toxicity relationships for polychlorinated dibenzo-p-dioxin congeners",

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 = "2,3,7,8-TCDD, Dioxins, Heat of formation, Hyperpolarizabilities, Polarizability, Quantum chemical calculations, Toxicity",

author = "Asatryan, \{Ruben S.\} and Mailyan, \{Narine Sh\} and Lavrent Khachatryan and Barry Dellinger",

year = "2002",

doi = "10.1016/S0045-6535(02)00065-6",

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T1 - Electronic elasticity-toxicity relationships for polychlorinated dibenzo-p-dioxin congeners

AU - Asatryan, Ruben S.

AU - Mailyan, Narine Sh

AU - Khachatryan, Lavrent

AU - Dellinger, Barry

PY - 2002

Y1 - 2002

N2 - 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.

AB - 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.

KW - 2,3,7,8-TCDD

KW - Dioxins

KW - Heat of formation

KW - Hyperpolarizabilities

KW - Polarizability

KW - Quantum chemical calculations

KW - Toxicity

UR - https://www.scopus.com/pages/publications/0035986630

U2 - 10.1016/S0045-6535(02)00065-6

DO - 10.1016/S0045-6535(02)00065-6

M3 - Article

C2 - 12117058

AN - SCOPUS:0035986630

SN - 0045-6535

VL - 48

SP - 227

EP - 236

JO - Chemosphere

JF - Chemosphere

IS - 2

ER -

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

Abstract

Keywords

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