甲苯与异戊二烯合成2,6-二甲基萘的热力学计算

2，6-二甲基萘是合成聚2，6-萘二甲酸乙二酯的重要起始原料。本文讨论了以大宗化工原料甲苯与异戊二烯为起始原料合成2，6-二甲基萘的可能性，并对各种可能化学反应的热力学过程进行了分析，通过分析发现以甲苯与异戊二烯为起始原料经过烷基化、环化及异构化反应可以合成2，6-二甲基萘。同时指出了只有控制异戊二烯合适位置上的碳原子参与烷基化反应才能最终得到目标产物。

Simulation of thermodynamic properties in the preparation of 2, 6-dimethylnaphalene from toluene and 2-methyl-1, 3-butudiene

2,6 - dimethylnaphthalene is an important start material for synthesis of poly ( ethylene - 2,6 - naphthalate) . In this paper, the possibility of preparation of 2,6 - dimethylnaphalene from toluene and 2 - metyl - 1,3 - butudiene is discussed and the analyzed results show, that only when the appropriate carbon atom in the carbochain of 2 - metyl - 1 ,3 - butudiene reacts with totlue, the title compound can be available in the end. Furthermore, various possible reaction pathways are predicted and their thermodynamic parameters such as standard molar enthalpy of reaction and standard equilibrium constant are calculated. The calculated results indicate that 2,6 - dimethylnaphalene may be prepared from toluene and 2 - metyl - 1,3 - butudiene.