Kinetic and thermochemical parameters of chlorine atom transfer reactions from CF3Cl, CF3CF2Cl, CF2ClCF2Cl, and CF2ClCFCl2 in gas phase

Taccone, Raúl A.; Salinovich, O.; Staricco, E. H.

doi:10.1002/kin.550210504

Cited by 10 publications

(6 citation statements)

References 34 publications

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“…ClCF 2 CF 2 Cl: The experimental value (331.4 ± 20.9) kJ/mol is determined by Taccone and Salinovich in 1989 using Dynamics method; its deviation reaches 20.9 kJ/mol 43. Wang also used B3P86 method to calculate ClCF 2 CF 2 Cl BDE and obtained a value of 344.9 kJ/mol 44.…”

Section: Resultsmentioning

confidence: 99%

A computational study of CX (X = H, C, F, Cl) bond dissociation enthalpies (BDEs) in polyhalogenated methanes and ethanes

Shi

Wang

2010

J of Physical Organic Chem

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Bond dissociation enthalpies (BDEs) play a significant role in the photolysis of Chlorofluorocarbons (CFCs) and hydrochlorofluorocarbons (HCFCs), which lead to the depletion of stratospheric ozone. In this work, we estimate the performance of Density Functional Theory (DFT) methods in calculating BDEs of CFCs and HCFCs, and find that DFTs are unreliable for this system. The reasons for the unreliability of DFT methods in this system are also concluded. Furthermore, composite ab initio methods G3 and G3B3 are demonstrated to accurately estimate BDEs of polyhalogenated lower alkanes. Eighty two experimental values from Comprehensive Handbook of Chemical Bond Energies (2007, 2nd edition) are re‐evaluated. Eight of them are doubted as having a deviation exceeding 20.0 kJ/mol between the theoretical and experimental values. We also systematically predict the BDEs in polyhalogenated methanes and ethanes. A further study is conducted on their relationships of structures and properties. Copyright © 2010 John Wiley & Sons, Ltd.

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Section: Resultsmentioning

confidence: 99%

A computational study of CX (X = H, C, F, Cl) bond dissociation enthalpies (BDEs) in polyhalogenated methanes and ethanes

Shi

Wang

2010

J of Physical Organic Chem

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“…The discharge flow is a successful technique for the generation of atoms/radicals. It can be operated at low pressures (1)(2)(3)(4)(5).…”

Section: Discharge Flow (Df)mentioning

confidence: 99%

“…The Flash photolysis technique was used mainly at high pressures (10 -700 Torr) systems, but modern studies also uses lower pressures (1)(2)(3)(4)(5)(6)(7)(8)(9)(10). In all flash photolysis systems, atoms and radicals pro duced must be rapidly thermalised which is easier at higher pressure systems.…”

Section: Flash Photolysismentioning

confidence: 99%

“…Because the fraction of fatal collisions of the radicals with the walls, wall loss rate constant can be high on clean Pyrex walls 4 '. Different types of coating are used as it was described on the atom and radical genera tion, see 1.4, to minimise wall loses.…”

Section: Steady -State Conditionsmentioning

confidence: 99%

“…Kaufman 4 ' Iras developed the following expression in order to calculate radical or axial concentration gradi ent for ν < < 1 :…”

Section: Steady -State Conditionsmentioning

confidence: 99%

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Preparation and Reactions of Cf3 Radicals

Δημητριαδησ¹

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CF3 can be produced in the atmosphere from the pho tolysis or reactions of large existing compounds, such as CFCs, HFCs and HCFCs. Although it can react directly with O3 at relatively slow rates, as this study veri fied, it can participate in BrO, CIO or even N0 X cycles to release Br, CI and NO radicals which rapidly react with O3.The purpose of this work was to study methods for the chemical preparation of CF3, to determine the best method for discharge flow experiments and then use it to study reactions of CF3 radical with other species.The literature survey and experimental work done on a chemical method of producing the CF3 radical shows that this radical can be produced by many routes, but the

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Chlorine abstraction reaction from chloropentafluorobenzene by the CF₃ radical

Nieto

Herrera

Lane

et al. 1998

Ber Bunsenges Phys Chem

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The temperature dependence of the rate constant for the gas phase abstraction reaction of chlorine by CF3 from chloropentafluorobenzene was determined in the temperature range 573-653 K by the competitive method using the recombination of CF3 radicals as reference reaction. Taking a value of 1.53.1013 cm3 mol-' s-' for the recombination rate constant, k1=(6.7&1.26) 10" exp [-(6339*103) W q cm3 mol-' sd.The Arrhenius parameters were calculated by the Bond Strength-Bond Length method (BSBL) and good agreement was obtained with the experimental values. Acta A 30, 1225 (1974). E 9776

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Kinetic and thermochemical parameters of chlorine atom transfer reactions from CF₃Cl, CF₃CF₂Cl, CF₂ClCF₂Cl, and CF₂ClCFCl₂ in gas phase

Abstract: ChemInform Abstract The reactions are studied in distinct temp. ranges between 503 and 763 K.

Cited by 10 publications

References 34 publications

A computational study of CX (X = H, C, F, Cl) bond dissociation enthalpies (BDEs) in polyhalogenated methanes and ethanes

A computational study of CX (X = H, C, F, Cl) bond dissociation enthalpies (BDEs) in polyhalogenated methanes and ethanes

Preparation and Reactions of Cf3 Radicals

Chlorine abstraction reaction from chloropentafluorobenzene by the CF₃ radical

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Kinetic and thermochemical parameters of chlorine atom transfer reactions from CF3Cl, CF3CF2Cl, CF2ClCF2Cl, and CF2ClCFCl2 in gas phase

Abstract: ChemInform Abstract The reactions are studied in distinct temp. ranges between 503 and 763 K.

Cited by 10 publications

References 34 publications

A computational study of CX (X = H, C, F, Cl) bond dissociation enthalpies (BDEs) in polyhalogenated methanes and ethanes

A computational study of CX (X = H, C, F, Cl) bond dissociation enthalpies (BDEs) in polyhalogenated methanes and ethanes

Preparation and Reactions of Cf3 Radicals

Chlorine abstraction reaction from chloropentafluorobenzene by the CF3 radical

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Product

Resources

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Kinetic and thermochemical parameters of chlorine atom transfer reactions from CF₃Cl, CF₃CF₂Cl, CF₂ClCF₂Cl, and CF₂ClCFCl₂ in gas phase

Chlorine abstraction reaction from chloropentafluorobenzene by the CF₃ radical