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2009•Chinese Journal of Structural ChemistryRequires access

Comparative Study on Thermodynamic Properties and Stabilities of Polychloro-phenazines and Polychlorinated Dibenzo-p-dioxin

Wei Xiao

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Abstract

The thermodynamic properties and molecular volumes (Vm) of 76 polychlorophe- nazines (PCPZs) have been calculated at the B3LYP/6-31G* level by using density functional theory. The isodesmic reactions were designed to calculate standard enthalpy of formation (△fHθ) and standard free energy of formation (△fGθ) of PCPZ congeners. According to the relative magnitude of their △fGθ, the order of relative stability of PCPZ congeners was theoretically proposed. Comparing the results with those of polychlorinated dibenzo-p-dioxin (PCDD) isomers, it was found that Sθ, △fHθ, △fGθ, Vm and the order of relative stability of PCPZ congeners were quite similar to those of PCDDs.

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What this paper is about

The thermodynamic properties and molecular volumes (Vm) of 76 polychlorophe- nazines (PCPZs) have been calculated at the B3LYP/6-31G* level by using density functional theory. The isodesmic reactions were designed to calculate standard enthalpy of formation (△fHθ) and standard free energy of formation (△fGθ) of PCPZ congeners. According to the relative magnitude of their △fGθ, the order of relative stability of PCPZ congeners was theoretically proposed. Comparing the results with those of polychlorinated dibenzo-p-dioxin (PCDD) isomers, it was found that Sθ, △fHθ, △fGθ, Vm and the order of relative stability of PCPZ congeners were quite similar to those of PCDDs.

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Available abstract

The thermodynamic properties and molecular volumes (Vm) of 76 polychlorophe- nazines (PCPZs) have been calculated at the B3LYP/6-31G* level by using density functional theory. The isodesmic reactions were designed to calculate standard enthalpy of formation (△fHθ) and standard free energy of formation (△fGθ) of PCPZ congeners. According to the relative magnitude of their △fGθ, the order of relative stability of PCPZ congeners was theoretically proposed. Comparing the results with those of polychlorinated dibenzo-p-dioxin (PCDD) isomers, it was found that Sθ, △fHθ, △fGθ, Vm and the order of relative stability of PCPZ congeners were quite similar to those of PCDDs.

Key concepts: Isodesmic reaction, Chemistry, Standard enthalpy change of formation, Standard enthalpy of formation, Enthalpy, Thermodynamics, Polychlorinated Dibenzo-p-dioxins, Computational chemistry

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