Reactions of Methyl Radicals with Aniline Acting as Hydrogen Donors and as Methyl Radical Acceptors.

ABSTRACT: The present investigation theoretically reports the comprehensive kinetic mechanism of the reaction between aniline and the methyl radical over a wide range of temperatures (300-2000 K) and pressures (76-76,000 Torr). The potential energy surface of the C₆H₅NH₂ + CH₃ reaction has been established at the CCSD(T)//M06-2X/6-311++G(3df,2p) level of theory. The conventional transition-state theory (TST) was utilized to calculate rate constants for the elementary reaction channels, while the stochastic RRKM-based master equation framework was applied for the T- and P-dependent rate-coefficient calculation of multiwell reaction paths. Hindered internal rotation and Eckart tunneling treatments were included. The H-abstraction from the -NH

SUBMITTER: Pham TV 

PROVIDER: S-EPMC10193547 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature