Nghiên cứu lí thuyết cơ chế phản ứng giữa gốc propargyl với gốc hydroxyl bằng phương pháp phiếm hàm mật độ

Abstract

The reaction mechanism of the Propargyl radical and Hydroxyl radical 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 surface (PES) for the C₃H₃ and OH system was also established. Calculated results indicate that products of this reaction can be (H₂CCC+H₂O), (HCCCH+H₂O), (CH₄+C₂O), (HCCCHO+H₂), (C₂H₂ + HCHO), (H₂CCCO+H₂) and (C₂H₄+CO). However, the formation of (C₂H₄+CO) is the most favorable.

Keywords: Reaction mechanism, propargyl radical, hydroxyl radical, density functional theory.