VIBRATIONAL STUDIES AND MONTE-CARLO SIMULATIONS OF THE SORPTION OF AROMATIC CARBONYLS IN FAUJASITIC ZEOLITES

Combined experimental spectroscopy (Raman and DRIFT), Monte Carlo simu lations and geometry optimizations were used to investigate the locati on and conformation of benzophenone and benzil molecules incorporated into faujasitic Na(56)FAU zeolite. The benzophenone and benzil molecul es are located within the supercage, the C=O fragment pointing towards the extraframework Na+ cations. The geometry of the incorporated mole cules is found to be slightly modified relative to the free molecule. At high coverage, the benzil molecules are associated in pairs in the supercage. (C) 1997 Elsevier Science B.V.