Investigation on the Thermal Dissociation of Vinyl Nitrite with a Saddle Point Involved.

ABSTRACT: Hybrid and double-hybrid density functionals are employed to explore the O-NO bond dissociation mechanism of vinyl nitrite (CH₂=CHONO) into vinoxy (CH₂=CHO) and nitric monoxide (NO). In contrast to previous investigations, which point out that the O-NO bond dissociation of vinyl nitrite is barrierless, our computational results clearly reveal that a kinetic barrier (first-order saddle point) in the O-NO bond dissociation is involved. Furthermore, a radical-radical adduct is recommended to be present on the dissociation path. The activation and reaction enthalpies at 298.15 K for the vinyl nitrite dissociation are calculated to be 91 and 75 kJ mol^-1 at the M062X/MG3S level, respectively, and the calculated reaction enthalpy compares very well with the experi

SUBMITTER: Guan Y 

PROVIDER: S-EPMC6777096 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature