| Texto completo | |
| Autor(es): |
Vieira, Isabela S.
;
Lima, Lineide A.
;
Freire, Paulo T. C.
;
Spada, Rene F. K.
Número total de Autores: 4
|
| Tipo de documento: | Artigo Científico |
| Fonte: | Chemical Physics Letters; v. 871, p. 7-pg., 2025-05-02. |
| Resumo | |
A theoretical investigation employing reliable methodologies was conducted to determine the properties for the elementary reactions CH2CN + H <--> CH3CN, CH3CH2 + N <-<--> CH3CH2N, CH3CH2N <--> CH3CHN + H and CH3CHN <-<--> CH3CN + H. These reactions were considered to describe two potential pathways to produce CH3CN in Titan's atmosphere. The first two reactions presented no well-defined transition state and exoergicities equal to 95.3 and 69.9 kcal mol-1 while the calculated barriers for the last two reactions were 33.6 and 27.9 kcal mol-1. Kinetic properties were determined for the temperature range of 70 K to 300 K. The obtained rate coefficients at 100 K were 3.3 x10-9 and 5.2 x10-9 cm3 molecule-1 s-1 for the barrierless reactions and 7.8 x 10-58 and 1.7 x 10-42 s-1 for the following reactions. (AU) | |
| Processo FAPESP: | 19/07671-4 - Estudo teórico de moléculas em ambientes astrofísicos |
| Beneficiário: | Rene Felipe Keidel Spada |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |