Theoretical kinetic study of the reaction of SF₅ radical with F₂, Cl₂ and SF₅
A kinetic study of the gas phase reaction of the SF₅ radical with the species F₂, Cl₂ and SF₅ has been performed. Quantum chemical calculations employing the DFT methods B3LYP, BMK, MPWB1K, BB1K and M06-2X combined with the 6-311+G(3df) basis set provide the required relevant parts of the potential...
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| Autores principales: | , , , |
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| Formato: | Articulo Preprint |
| Lenguaje: | Inglés |
| Publicado: |
2016
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| Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/128482 |
| Aporte de: |
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I19-R120-10915-128482 |
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| record_format |
dspace |
| institution |
Universidad Nacional de La Plata |
| institution_str |
I-19 |
| repository_str |
R-120 |
| collection |
SEDICI (UNLP) |
| language |
Inglés |
| topic |
Química SF₅ radical Rate coefficients Quantum-chemical calculations Transition state theory calculations Statistical adiabatic channel model/classical trajectory calculations. |
| spellingShingle |
Química SF₅ radical Rate coefficients Quantum-chemical calculations Transition state theory calculations Statistical adiabatic channel model/classical trajectory calculations. Buendía-Atencio, Cristian Pieffet, Gilles Croce, Adela Ester Cobos, Carlos Jorge Theoretical kinetic study of the reaction of SF₅ radical with F₂, Cl₂ and SF₅ |
| topic_facet |
Química SF₅ radical Rate coefficients Quantum-chemical calculations Transition state theory calculations Statistical adiabatic channel model/classical trajectory calculations. |
| description |
A kinetic study of the gas phase reaction of the SF₅ radical with the species F₂, Cl₂ and SF₅ has been performed. Quantum chemical calculations employing the DFT methods B3LYP, BMK, MPWB1K, BB1K and M06-2X combined with the 6-311+G(3df) basis set provide the required relevant parts of the potential energy surfaces. Transition state theory calculations for the SF₅ + F₂ → SF₆ + F reaction lead to the rate coefficient 1.4 × 10⁻¹² exp(−4.1 kcal mol⁻¹/RT) cm3 molecule⁻¹ s⁻¹ at 213–245 K. From similar calculations, the expression 2.1 × 10⁻²² exp(−7.6 kcal mol−¹/RT) cm3 molecule⁻¹ s⁻¹ was obtained for SF₅ + Cl₂ → SF₅Cl + Cl. The combination of the rate coefficients obtained for the F atom abstraction reaction with reported experimental kinetic information yields the value 3 × 10⁻¹² cm³ molecule⁻1 s⁻¹ for the SF₅ + SF₅ → S₂F₁₀ association reaction. A comparison with SACM/CT calculations and previous conflicting rate coefficients for this process is presented. |
| format |
Articulo Preprint |
| author |
Buendía-Atencio, Cristian Pieffet, Gilles Croce, Adela Ester Cobos, Carlos Jorge |
| author_facet |
Buendía-Atencio, Cristian Pieffet, Gilles Croce, Adela Ester Cobos, Carlos Jorge |
| author_sort |
Buendía-Atencio, Cristian |
| title |
Theoretical kinetic study of the reaction of SF₅ radical with F₂, Cl₂ and SF₅ |
| title_short |
Theoretical kinetic study of the reaction of SF₅ radical with F₂, Cl₂ and SF₅ |
| title_full |
Theoretical kinetic study of the reaction of SF₅ radical with F₂, Cl₂ and SF₅ |
| title_fullStr |
Theoretical kinetic study of the reaction of SF₅ radical with F₂, Cl₂ and SF₅ |
| title_full_unstemmed |
Theoretical kinetic study of the reaction of SF₅ radical with F₂, Cl₂ and SF₅ |
| title_sort |
theoretical kinetic study of the reaction of sf₅ radical with f₂, cl₂ and sf₅ |
| publishDate |
2016 |
| url |
http://sedici.unlp.edu.ar/handle/10915/128482 |
| work_keys_str_mv |
AT buendiaatenciocristian theoreticalkineticstudyofthereactionofsf5radicalwithf2cl2andsf5 AT pieffetgilles theoreticalkineticstudyofthereactionofsf5radicalwithf2cl2andsf5 AT croceadelaester theoreticalkineticstudyofthereactionofsf5radicalwithf2cl2andsf5 AT coboscarlosjorge theoreticalkineticstudyofthereactionofsf5radicalwithf2cl2andsf5 |
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Repositorios |
| _version_ |
1764820452481433600 |