Prediction for thermodynamic function of dioxins for gas phase using semi-empirical molecular orbital method with PM3 Hamiltonian.
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.
Saito
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N
Fuwa Laboratory, Department of Material Science and Engineering, School of Science and Engineering, Waseda University, Tokyo, Japan. nagahiro@fuwa.cache.waseda.ac.jp
Fuwa
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A
D001572:Benzofurans / Q000737:chemistry; D000072338:Dibenzofurans, Polychlorinated; D004147:Dioxins / Q000737:chemistry*; D008433:Mathematics; D011078:Polychlorinated Biphenyls / Q000737:chemistry; D000072317:Polychlorinated Dibenzodioxins / Q000031:analogs & derivatives / Q000737:chemistry; D013816:Thermodynamics
D001572:Benzofurans; D000072338:Dibenzofurans, Polychlorinated; D004147:Dioxins; D000072317:Polychlorinated Dibenzodioxins; D011078:Polychlorinated Biphenyls