Ab initio study on the isomerization of 1-hexene to 2-hexene over the surface of aluminosilicate molecular sieves

摘要

1-Hexene is an important industrial chemical. Because the isomerization of 1-hexene to 2-hexene has relatively higher selectivity and conversion, the reaction is often used as a probe to evaluate the catalytic activity of molecular sieve [1-3]. Understanding the isomerization mechanism is necessary to develop more effective catalysts. However, to the best of our knowledge, there are few studies concerning the isomerization mechanism of 1-hexene to 2-hexene due to the difficult in experiment. Theoretical calculation is conducive to resolve this problem. It is well known that the ab initio calculation is an effective method in quantum chemistry. It has been used to compute the conformational energy of 3-hexene [4]. Here, ab initio method is used to study the catalytic isomerization of 1-hexene to 2-hexene over the surface of aluminosilicate molecular sieves and compute the structure of transition state and the activation energy of isomerization. This kind of study has not been seen in literatures up to now.