NGHIÊN CỨU LÍ THUYẾT CƠ CHẾ PHẢN ỨNG GIỮA C2H VÀ C2H5CN

Abstract

The reaction mechanism of the Ethynyl radical and propanenitrile has been studied by the Density Functional Theory (DFT) using the BHandHLYP functional in conjunction with the 6-311++G(d,p) and 6-311++G(3df,2p) basis sets. The potential energy surface (PES) for the C₂H+C₂H₅CN system was also established. Calculated results indicate that products of this reaction can be (HCCH + CH₂CH₂CN), (HCCCH₃+H₂CCN), (HCCH+CH₃CHCN), (H₂CC +CH₂CH₂CN), (H₂CC + CH₃CHCN), (HCCNCCH₂CH₃ + CN), (HCCNCCH₂ + CH₃), (HCCNC+ CH₃CH₂) and (HCCCN+ CH₃CH₂). However, the formation of (HCCH + CH₃CHCN), (HCCH + CH₂CH₂CN) and (HCCCN+ CH₃CH₂) is the most favorable. This study is a contribution to the understanding of the reaction mechanisms of the ethynyl radical with many small radicals and molecules in the atmosphere and combustion chemistry.