Dynamic behaviour of azonia-spiro-alkanes within the MOR and MTW zeolite pore structures

The molecular packing stability and the dynamic behaviour of three azonia-s piro-alkanes involved as structure determining agents in the zeolite synthe sis has been examined in the frameworks of MOR and MTW. A detailed molecula r model has been set up by computer graphics methods and used to perform Mo nte Carlo packing and molecular dynamics simulations. The energetic stabili sation and molecular mobility have been calculated and compared to previous experimental characterisation data. The results are found useful to discus s the packing preferences of this class of molecules in the zeolite pores u nder investigation, with the aim of rationalising their templating ability and selectivity. (C) 2001 Elsevier Science B.V. All rights reserved.