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 cylindrical channels spanned by the 16-membered ring, is constructed, in which the sigma transformation is a conceptual device for inter-relating the known zeolite mordenite and the hypothetical MCR-16. The consistent molecular mechanics force field is used as the foundation for the 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 designed MCR-16 structure are all within the limits of the reasonable ranges.