Thermochemical and kinetics investigation of the CH2CN + CN system leading to NCCH2CN

Author(s)

Vieira, Isabela S. ; Freire, Paulo T. C. ; Spada, Rene F. K.

• Document type: Journal article
• Source: Chemical Physics Letters; v. 815, p. 7-pg., 2023-02-15.

Abstract

A theoretical study of the reactions CH2CN + CN <-<-<-<-<--> HCN+HCCN, HCN+HCCN <-<-<-<-<--> NCCH2CN and CH2CN + CN <-<-<-<-<--> NCCH2CN was performed to describe elementary reactions to produce NCCH2CN. Kinetic properties were obtained for temperatures from 50 K to 300 K employing electronic structure and chemical kinetics methodologies. The barrier heights are 3.9 kcal center dot mol-1 for the first reaction, 7.6 kcal center dot mol-1 for the second reaction and the third reaction is barrierless. The rate coefficients are, respectively, equal to 1.4 x10-24, 1.9 x10-26 and 7.9 x 10-11 cm3 center dot molecule-1 center dot s-1 at 100 K and present the order of magnitude of 10-16, 10-19 and 10-11 cm3 center dot molecule-1 center dot s-1 at 300 K. (AU)

• FAPESP's process: 19/07671-4 - Theoretical study of molecules in astrophysical environments
• Grantee: Rene Felipe Keidel Spada
• Support Opportunities: Regular Research Grants