Relation between structure and Lewis acidity of Ti-Beta and TS-1 zeolites: A quantum-chemical study

Ab-initio Hartree–Fock and density-functional-theory quantum-chemical calculations have been carried out to characterise the geometry and LUMO energies of two zeolites, Ti-Beta and TS-1. The cluster model has been used and results from classical force-field calculations have also been included for comparison and to guide the definition of the cluster boundaries. The LUMO energy, which is related to the Lewis acidity, is shown to be different for the different T-sites, and, in general, Ti-Beta shows higher Lewis acidity than TS-1. This can explain their behaviour for epoxidation of olefins as well as their catalytic properties for Lewis acid-catalysed reactions such as Meerwein–Ponndorf–Verley reactions.