Formation of acetonitrile (CH₃CN) under cold interstellar, tropospheric and combustion mediums.

ABSTRACT: The knowledge of the formation of gas-phase carcinogenic acetonitrile (CH₃CN) is limited in interstellar, troposphere, and combustion mediums; thus, its formation and fate are of great importance for all these gas-phase environments when accessing its toxicity and its wide range of applications. In this work, we propose a mechanism for the formation of CH₃CN from the reaction of OH/O₂ on ethanimine (CH₃CH=NH) using ab initio/Density Functional Theory (DFT) potential energy surface in combination with microcanonical variational transition state theory (µVTST) and Ramsperger-Kassel-Marcus (RRKM)/master equation (ME) simulation to predict the rate constants and branching fraction in the temperature range of 100 K to 1000 K and pressure range of 0.00

SUBMITTER: Ali MA 

PROVIDER: S-EPMC11436810 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature