BƯỚC ĐẦU KHẢO SÁT LÝ THUYẾT CƠ CHẾ PHẢN ỨNG CỦA GỐC ETINYL VỚI METANOL

Abstract

The reaction mechanism of the ethynyl radical (C₂H) with methanol (CH₃OH) has been studied by the Density Functional Theory (DFT) using the B3LYP functional in conjunction with the 6-311++G(d,p) and, 6-311++G(3df,2p) basis sets. The potential energy surfaces describing these processes were been constructed. The products of (C₂H₂ +CH₂OH), (C₂H₂+CH₃O), (HCCCH₃+OH), (H₂CC+CH₂OH), (HC(C)CH₃+OH), (HCCOH+CH₃), (CCHOH+CH₃), (H₂CC+CH₃O), (HCCCH₂OHtrans+H), (HCCCH₂OHcis+H), (HC(C)CH₂HO+H), (C₂H₃+CH₂O) can be found. However, the present work indicates that the formation of (C₂H₂+CH₂OH), (C₂H₂+CH₃O) is the most favorable. Our results contribute to a more complete understanding about the reaction mechanism of the C₂H radical with CH₃OH.