Experimental determination of the enthalpy of formation of dibenzo- p-dioxin

Pimenova, S.M.; Melkhanova, Svetlana V.; Kolesov, V.P.; Dem’yanov, P. I.; Федотов, А. Н.; Vorobieva, V.P.

doi:10.1006/jcht.2001.0951

Cited by 12 publications

(16 citation statements)

References 9 publications

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“…This result is in good agreement with the experimental value, ⌬ f H°(298.15 K)ϭϪ50.1Ϯ2.2 kJ"mol Ϫ1 , determined by Pimenova et al 36 The enthalpy of formation of 2,3-benzofuran, ⌬ f H°(298.15 K)ϭ17.0 kJ"mol Ϫ1 , is obtained from reaction ͑R11͒ based on the ⌬ f H°(298.15 K) value of furan computed above. This result is in good agreement with the experimental value, ⌬ f H°(298.15 K)ϭϪ50.1Ϯ2.2 kJ"mol Ϫ1 , determined by Pimenova et al 36 The enthalpy of formation of 2,3-benzofuran, ⌬ f H°(298.15 K)ϭ17.0 kJ"mol Ϫ1 , is obtained from reaction ͑R11͒ based on the ⌬ f H°(298.15 K) value of furan computed above.…”

Section: Thermochemical Properties Of Chlorinated Dibenzodioxins and supporting

confidence: 90%

“…In 1999, Kolesov et al 35 published ⌬ f H°(298.15 K)ϭϪ59.2Ϯ4.4 kJ"mol Ϫ1 for dibenzo-pdioxin, based on a rotating-bomb calorimeter experiment; this value, Ϫ59.2Ϯ3.8 kJ"mol Ϫ1 , was adopted by Dorofeeva et al 33 In a recent article by Pimenova et al, 36 coauthored with Kolesov, a redetermined value, ⌬ f H°(298.15 K) ϭϪ50.1Ϯ2.2 kJ"mol Ϫ1 , for dibenzo-p-dioxin was reported. Here they indicated that low purity caused the different results in their earlier experiments.…”

Section: Introductionmentioning

confidence: 99%

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Thermochemical Properties, ΔfH°(298.15 K), S°(298.15 K), and Cp°(T), of 1,4-Dioxin, 2,3-Benzodioxin, Furan, 2,3-Benzofuran, and Twelve Monochloro and Dichloro Dibenzo-p-dioxins and Dibenzofurans

Zhu

Bozzelli

2003

Journal of Physical and Chemical Reference Data

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Values for ΔfH°(298.15 K), S°(298.15 K), and Cp°(T) (5⩽T/K⩽6000) are computed by density functional B3LYP/6-31G(d,p) and B3LYP/6-311+G(3df,2p) calculation methods for 12 monochloro and dichloro dibenzo-p-dioxins and dibenzofurans: 1-chloro dibenzo-p-dioxin, 2-chloro dibenzo-p-dioxin, 1,6-dichloro dibenzo-p-dioxin, 1,8-dichloro dibenzo-p-dioxin, 1,9-dichloro dibenzo-p-dioxin, 2,8-dichloro dibenzo-p-dioxin, 3-chloro dibenzofuran, 4-chloro dibenzofuran, 1,6-dichloro dibenzofuran, 3,6-dichloro dibenzofuran, 3,7-dichloro dibenzofuran, and 4,6-dichloro dibenzofuran. Molecular structures and vibration frequencies are determined at the B3LYP/6-31G(d,p) level of theory. Isodesmic reactions are utilized at each calculation level to determine the enthalpy of formation of each species. Contributions to the entropy and the heat capacity from translation, vibration, and external rotations are calculated using the rigid-rotor-harmonic-oscillator approximation based on the B3LYP/6-31G(d,p) structures. The enthalpies of formation for 1,4-dioxin, furan, 2,3-benzodioxin, 2,3-benzofuran, dibenzo-p-dioxin, and dibenzofuran are also calculated. Thermochemical properties of two composite central atom groups and four interaction groups are derived for use in a group additivity scheme to calculate these thermochemical properties of polychlorinated dibenzo-p-dioxins and dibenzofurans.

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Section: Thermochemical Properties Of Chlorinated Dibenzodioxins and supporting

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Thermochemical Properties, ΔfH°(298.15 K), S°(298.15 K), and Cp°(T), of 1,4-Dioxin, 2,3-Benzodioxin, Furan, 2,3-Benzofuran, and Twelve Monochloro and Dichloro Dibenzo-p-dioxins and Dibenzofurans

Zhu

Bozzelli

2003

Journal of Physical and Chemical Reference Data

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“…Experimentally, enthalpies of formation have been determined for non-chlorinated congeners DF and DD and a few chlorinated congeners of DD. The enthalpy of formation of DF in the gas phase was measured by Shaub [ [217] (À11.9 AE 0.50 kcal/mol) using a rotating bomb calorimeter. This technique was also used by Kolesov et al [216] to obtain enthalpies of formation of 1-MCDD (À22.1 AE 4.8 kcal/mol), 2-MCDD (À17.7 AE 8 kcal/mol) and 2,3-dichlorodibenzo-p-dioxin (À26.7 AE 1.65 kcal/mol).…”

Section: Thermochemical Parameters and Their Influence On Pcdd/f Formmentioning

confidence: 99%

Mechanisms for formation, chlorination, dechlorination and destruction of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs)

Altarawneh

Dlugogorski

Kennedy

et al. 2009

Progress in Energy and Combustion Science

445

279

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“…13 kJ mol (phenoxathiin) -1 (the value for dibenzodioxin was obtained from [62], while that of thianthrene was obtained from [61]. Beheshtian et al [63] studied the functionalization of a graphitic boron nitride sheet by N 2 H 4 .…”

Section: Issuementioning

confidence: 99%

Interplay of thermochemistry and structural chemistry, the journal (volume 24, 2013, issues 5–6) and the discipline

2014

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Experimental determination of the enthalpy of formation of dibenzo- p-dioxin

Cited by 12 publications

References 9 publications

Thermochemical Properties, ΔfH°(298.15 K), S°(298.15 K), and Cp°(T), of 1,4-Dioxin, 2,3-Benzodioxin, Furan, 2,3-Benzofuran, and Twelve Monochloro and Dichloro Dibenzo-p-dioxins and Dibenzofurans

Thermochemical Properties, ΔfH°(298.15 K), S°(298.15 K), and Cp°(T), of 1,4-Dioxin, 2,3-Benzodioxin, Furan, 2,3-Benzofuran, and Twelve Monochloro and Dichloro Dibenzo-p-dioxins and Dibenzofurans

Mechanisms for formation, chlorination, dechlorination and destruction of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs)

Interplay of thermochemistry and structural chemistry, the journal (volume 24, 2013, issues 5–6) and the discipline

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