Prediction for thermodynamic function of dioxins for gas phase using semi-empirical molecular orbital method with PM3 Hamiltonian

N Saito; A Fuwa

doi:10.1016/s0045-6535(99)00215-5

Prediction for thermodynamic function of dioxins for gas phase using semi-empirical molecular orbital method with PM3 Hamiltonian

Chemosphere. 2000 Jan;40(2):131-45. doi: 10.1016/s0045-6535(99)00215-5.

Authors

N Saito¹, A Fuwa

Affiliation

¹ Fuwa Laboratory, Department of Material Science and Engineering, School of Science and Engineering, Waseda University, Tokyo, Japan. nagahiro@fuwa.cache.waseda.ac.jp

PMID: 10665426
DOI: 10.1016/s0045-6535(99)00215-5

Abstract

In this investigation, respective thermodynamic parameters of heats of formation, standard entropy and specific heat capacity at constant pressure for PCDDs, PCDFs, Co-PCB and PCBs as well as polychlorinated-benzenes and polychlorinated-phenols have been evaluated by quantum chemical calculation using a semi-empirical molecular orbital method with the PM3 Hamiltonian and statistical thermodynamic correlation.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Benzofurans / chemistry
Dibenzofurans, Polychlorinated
Dioxins / chemistry*
Mathematics
Polychlorinated Biphenyls / chemistry
Polychlorinated Dibenzodioxins / analogs & derivatives
Polychlorinated Dibenzodioxins / chemistry
Thermodynamics

Substances

Benzofurans
Dibenzofurans, Polychlorinated
Dioxins
Polychlorinated Dibenzodioxins
Polychlorinated Biphenyls