Open Access Open Access  Restricted Access Subscription Access

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

Phạm Văn Tiến, Lê Kim Long, Nguyễn Thị Minh Huệ

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.

Keywords


Reaction mechanism, propargyl radical, hydroxyl radical, density functional theory

Display counter: Abstract : 51 views. PDF (Tiếng Việt) : 0 views.