【摘要】 <正> 二甲苯是合成纤维的基础原料,研究石油苯制取二甲苯反应的甚多,但所拟定的反应机理不尽相同.本文从微观机制出发,进行量化模拟计算,以期对反应机理提出一些佐证. (一)计算方法与结果 作者根据文献上所证实的反应是由H~+吸附催化而实现的事实,将固体酸催化剂以H~+模型化,用CNDO/2量化方法对甲苯、二甲苯吸附质子所形成的各种络合态,用各种静更多还原

【Abstract】 The various adsorbed states (proton-toluene and proton-xylene) and the various intermediate states in the disproportionation reaction of toluene have been calculated by the quantum chemistry method CNDO/2. Their respective influences on the reaction performances are quantitatively discussed. A state-energy curve of the reaction system based on the calculated results is plotted and the reaction mechanism is proposed. The kinetic scheme of a bimolecular reaction mechanism at moderate reaction temperature and a monomolecular reaction mechanism at high temperature are suggested.The experimental results can be well explained by the proposed reaction mechanism.更多还原