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引用次数: 4
摘要
对苯与苯甲醛、呋喃与糠醛的Patern - b - chi反应进行了理论研究。利用密度泛函理论(DFT)对其机理进行了研究。结果表明,苯反应的最终产物为氧乙烷3,而呋喃反应的氧乙烷6不稳定,通过氧乙烷开环。本文的目的是研究反应机理和计算反应的热力学参数。生成的氧乙烷3稳定,反应能为-120 kcal/mol。结果表明,氧己烷6的稳定性较差,反应能为21 kcal/mol,通过氧己烷开环反应生成更稳定的产物7。此外,对所有中间体、氧烷和最终产物的分子轨道进行了计算和分析。
Mechanism and Thermodynamic Parameters of Paternὸ-Büchi Reaction of Benzene and Furan: DFT Study
The Paternὸ-Büchi reaction of benzene with benzaldehyde and furan with furfural were studied theoretically. The mechanism was investigated using Density Functional Theory (DFT). It was found that the final product of the benzene reaction is oxetane 3, while in the case of furan the oxetane 6 is unstable and goes through oxetane ring opening. The target of this article was to study the reaction mechanism and calculate the thermodynamic parameters of the reactions. The oxetane 3 formed was found to be stable with reaction energy of -120 kcal/mol. However, the oxetane 6 was found to be less stable with reaction energy 21 kcal/mol which tends to produce more stable product 7 through the oxetane ring opening. In addition, the molecular orbitals were calculated and analyzed for all the intermediates, oxetanes and final products.