Chemical Physics Letters
419 (1-3), 10-15
2006
A1
Abstract
The applicability of the hard and soft acids and bases principle is investigated for the interaction of 5T zeolite clusters with probe molecules such as chloromethane, methanol and olefins. The reactions are intermediately hard–hard and, therefore, mainly charge-controlled. This is confirmed by the success of the atomic charges and the electrostatic interaction energy at the acid site as correct descriptors of regio-selectivity and reactivity sequences. Both acid and basic reactive sites can be clearly indicated using frontier orbitals. Moreover, an excellent correlation is found between the activation hardnesses and the energy barriers at the absolute zero.