TOPOLOGICAL STUDY OF A HYPOTHETICAL MOLECULAR-SIEVE MCR-16 WITH EXTRA-LARGE OPEN PORES

The topology of the framework of a novel zeolite, named MCR-16, with c ylindrical channels spanned by the 16-membered ring, is constructed, i n which the sigma transformation is a conceptual device for inter-rela ting the known zeolite mordenite and the hypothetical MCR-16. The cons istent molecular mechanics force field is used as the foundation for t he discussion on the steric energy of the structure. The configuration energy is minimized by the simulated annealing method. The consequent Si-O, Si-Si and O-O distances and Si-O-Si and O-Si-O angles of the de signed MCR-16 structure are all within the limits of the reasonable ra nges. (C) 1998 Elsevier Science B.V. All rights reserved.