Nghiên cứu cơ chế sự tạo thành sản phẩm hydro, etylen và etylen oxit trong phản ứng gốc metylidin với metanol.

Abstract

The reaction mechanism of the methylidene radical (CH) with methanol (CH₃OH) has been studied by the Density Functional Theory (DFT) using the BHandHLYP functional in conjunction with the aug-cc-pvdz and aug-cc-pvtz. The potential energy surfaces describing these processes were been constructed. The products of H₂+CHCHOH, H₂+COCH₃, H₂+HCOCH₂ and CH₂OCH₂(cycle)+H have been found. The present work indicates that a transition state exists during the process forming C₂H₄. Our results contribute to a more complete understanding about the reaction mechanism of the CH radical with CH₃OH.