Authors: Chen, FJ; Gao, ZHR; Li, J; Gomez-Hortiguela, L; Lin, C; Xu, L; Du, HB; Marquez-alvarez, C; Sun, JL; Camblor, MA

Chem. Commun.. vol: 57. page: 1359-7345.
Date: JAN 7. 2021.
Doi: 10.1039/d0cc07333d.

The new zeolite NUD-3 possesses a three-dimensional system of large pore channels that is topologically identical to those of ITQ-21 and PKU-14. However, the three zeolites have distinctly different frameworks: a particular single 4-membered ring inside the denser portion of the zeolite is missing in PKU-14, disordered in ITQ-21 and fully ordered in NUD-3. We document these differences and use molecular simulations to unravel the mechanism by which a particular structure directing agent dication, 1,1 ‘-(1,2-phenylenebis(methylene))bis(3-methylimidazolium), is able to orient this inner ring..