| dc.creator | Buendía-Atencio, Cristian | |
| dc.creator | Pieffet, Gilles | |
| dc.creator | Croce, Adela Ester | |
| dc.creator | Cobos, Carlos Jorge | |
| dc.date | 2016 | |
| dc.date | 2021-11-23T13:18:10Z | |
| dc.date.accessioned | 2023-07-15T04:08:10Z | |
| dc.date.available | 2023-07-15T04:08:10Z | |
| dc.identifier | http://sedici.unlp.edu.ar/handle/10915/128482 | |
| dc.identifier | issn:2210-271 | |
| dc.identifier.uri | https://repositorioslatinoamericanos.uchile.cl/handle/2250/7468385 | |
| dc.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. | |
| dc.description | Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas | |
| dc.format | application/pdf | |
| dc.format | 41-46 | |
| dc.language | en | |
| dc.rights | http://creativecommons.org/licenses/by-nc-sa/4.0/ | |
| dc.rights | Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0) | |
| dc.subject | Química | |
| dc.subject | SF₅ radical | |
| dc.subject | Rate coefficients | |
| dc.subject | Quantum-chemical calculations | |
| dc.subject | Transition state theory calculations | |
| dc.subject | Statistical adiabatic channel model/classical trajectory calculations. | |
| dc.title | Theoretical kinetic study of the reaction of SF₅ radical with F₂, Cl₂ and SF₅ | |
| dc.type | Articulo | |
| dc.type | Preprint | |
