AM1 study on the catalytical isomerization of 1-Hexene to 2-Hexene on the surface of aluminosilicate molecular sieves

摘要

The catalytic isomerization mechanism of 1-hexene to 2-hexene on the surface of aluminosilicate molecular sieve has been studied using the semiempirical method of Austin Model 1(AM1) of quantum chemistry. The transition state of the isomerization reaction was optimized and verified by the only virtue frequency. The intrinsic reaction coordinates inferred the reaction paths were calculated. The energy barriers of the isomerization forward and reverse are 159.810 and 177.707 kJ/mol, respectively.