Nghiên cứu lý thuyết phản ứng của gốc propargyl (C3H3) và nước bằng phương pháp phiếm hàm mật độ

Abstract

The reaction mechanism of the propargyl radical (C₃H₃^*) and water (H₂O­) has been studied by the Density Functional Theory (DFT) using the B3LYP functional and the aug-cc-pvtz basis set. The potential energy surface (PES) for the C₃H₃ and H₂O system was also established. Calculated results indicate that products of this reaction can be (HOCH₂CCH + H), (CH≡CCH₃ + OH), (CH₂=CH-CHO + H), (C₂H₄ + HCO), (C₂H₅ + CO), (CH₂=C=CH₂ + OH), (C₂H₂ + CH₂OH), (CHCHCHO + H₂), (CHCHCHOH + H), (CH₃ + CH₂CO), (CH₂=C=CHOH+H). However, the formation of (CH₂=C=CH₂ + OH) is the most favorable.