An evaluation of the molecular structure of octachlorodibenzofuran

Hileman, Fred D.; Wehler, Jon R.; Gibson, Scott L.; Orth, Ronald; Thompson, Mark L.; Wendling, Jay M.

doi:10.1016/0045-6535(89)90233-6

Cited by 12 publications

(2 citation statements)

References 13 publications

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“…To calculate the entropy and heat capacity values by statistical thermodynamics method, it is necessary to know the structural parameters and the vibrational frequencies of the molecule. On the basis of X-ray diffraction and theoretical data for DD, DF, and some of the PCDDs and PCDFs (Fokin et al, 1989;Sommer et al, 1997;Tai et al, 1989;Reppart et al, 1984;Cantrell et al, 1989;Boer et al, 1973;Rissanen et al, 1987;Hileman et al, 1989;Kao et al, 1985;Reddy et al, 1989), the following structural parameters for planar geometry were estimated in this work:…”

Section: Entropies and Heat Capacities Of Gaseous Compoundsmentioning

confidence: 99%

Thermodynamic Properties of Dibenzo-p-dioxin, Dibenzofuran, and Their Polychlorinated Derivatives in the Gaseous and Condensed Phases. 1. Thermodynamic Properties of Gaseous Compounds

1999

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Gas-phase thermodynamic properties (enthalpy of formation, entropy, and heat capacity) are estimated for dibenzo-p-dioxin (DD), dibenzofuran (DF), 75 possible isomers of polychlorinated dibenzo-p-dioxins (PCDDs), and 135 of polychlorinated dibenzofurans (PCDFs). To estimate the enthalpy of formation values, the difference method is used that is completely consistent with the group additivity approach. Entropies and heat capacities are calculated by statistical thermodynamics using evaluated structural parameters and vibrational frequencies. Normal coordinate analysis is carried out for all isomers of PCDDs and PCDFs by transferring the force constants from polycyclic aromatic hydrocarbons, dibenzofuran, and chlorinated benzenes. The group additivity scheme with 10 parameters is developed to approximate calculated thermodynamic properties. Results obtained in this work are compared with published experimental and theoretical data.

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Section: Entropies and Heat Capacities Of Gaseous Compoundsmentioning

confidence: 99%

Thermodynamic Properties of Dibenzo-p-dioxin, Dibenzofuran, and Their Polychlorinated Derivatives in the Gaseous and Condensed Phases. 1. Thermodynamic Properties of Gaseous Compounds

1999

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“…54 The driving force for the fast dechlorination of the 1-and 9-position in OCDF was possibly caused by the steric crowding of the two chlorine atoms in 1-and 9-position. 55 The steric crowding caused the molecule to twist out of planarity to relieve the crowding, which resulted in the instability of chlorine atoms in 1-and 9-position of OCDF. When compared with 2,3,7,8substituted HpCDFs, particularly OCDF, 2,3,7,8-substituted HxCDFs were detected at relatively lower concentration levels in all three reaction systems.…”

Section: Time-dependent Concentration and Who-teq Level Of Pcdfsmentioning

confidence: 99%

Effect of NiFe2O4 on PCDF byproducts formation during thermal degradation of decachlorobiphenyl

Huang

Liu

et al. 2014

RSC Adv.

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Relative to the catalyst-free reaction system, the concentration and total toxic equivalent values of 2,3,7,8-PCDFs decreased by 24.1-99.7% and 86-98.4%, respectively, in the NiFe 2 O 4 catalyst system, while initial increases by 744.5% and 426.3%, respectively, followed by reduction up to 81.6% and 90.7%, respectively, were observed in the Fe 2 O 3 catalyst system. Current findings indicate that NiFe 2 O 4 hindered PCDF formation, which was attributed to its chemical structural stability and high activity towards degradation of biphenyl-like constituents in PCBs.

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Photodechlorination of octachlorodibenzo-p-dioxin and octachlorodibenzofuran in alkane solvents in the absence and presence of triethylamine

Konstantinov

Bunce

1996

Journal of Photochemistry and Photobiology A: Chemistry

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An evaluation of the molecular structure of octachlorodibenzofuran

Cited by 12 publications

References 13 publications

Thermodynamic Properties of Dibenzo-p-dioxin, Dibenzofuran, and Their Polychlorinated Derivatives in the Gaseous and Condensed Phases. 1. Thermodynamic Properties of Gaseous Compounds

Thermodynamic Properties of Dibenzo-p-dioxin, Dibenzofuran, and Their Polychlorinated Derivatives in the Gaseous and Condensed Phases. 1. Thermodynamic Properties of Gaseous Compounds

Effect of NiFe2O4 on PCDF byproducts formation during thermal degradation of decachlorobiphenyl

Photodechlorination of octachlorodibenzo-p-dioxin and octachlorodibenzofuran in alkane solvents in the absence and presence of triethylamine

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