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

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.

Automated summary

A theoretical study was conducted to investigate the elementary reactions for the production of NCCH2CN. Kinetic properties were obtained using electronic structure and chemical kinetics methodologies for temperatures ranging from 50 K to 300 K. The first reaction has a barrier height of 3.9 kcal center dot mol-1, the second reaction has a barrier height of 7.6 kcal center dot mol-1, and the third reaction is barrierless. The rate coefficients at 100 K are 1.4 x10-24, 1.9 x10-26, and 7.9 x 10-11 cm3 center dot molecule-1 center dot s-1, and at 300 K they are of the order of magnitude of 10-16, 10-19, and 10-11 cm3 center dot molecule-1 center dot s-1.