QUANTUM-CHEMISTRY CALCULATIONS ON THE EFFECT OF ELECTRON CONFINEMENT UPON THE FRONTIER MOLECULAR-ORBITALS OF ETHYLENE AND BENZENE IN SODALITE - IMPLICATIONS ON REACTIVITY

Quantum chemistry calculations using HF/STO-3G, CEP-41G, and 3-21G bas is sets have been carried out in order to study the effect of the elec tron confinement of ethylene and benzene in the microporous environmen t existing in a sodalite cage. The electron confinement produces an in crease of 1.06 and 1.31 eV at the 3-21G level in the energy of the HOM O of ethylene and benzene, respectively, when placed in the centre of the cavity with respect to the HOMO energy in the gas phase. There is an increase in the energy of the HOMO when the molecules approach the walls of the zeolite.