Structure–direction towards the new large pore zeolite NUD-3

[EN] 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 mechanismbywhich a particular structure directing agent dication, 1,10-(1,2-phenylenebis(methylene))bis(3-methylimidazolium), is able to orient this inner ring.Spanish Ministry of Science Innovation and Universities (MAT2015-71117-R, PID2019-105479RB-I00 and PID2019-107968RB-I00 projects, AEI, Spain and FEDER, EU), the National Natural Science Foundation of China (No. 22071099, 21673115, 21527803, 21871009, and 21601004), top talent cultivation program of Anhui Educational Committee (gxgwfx2018051), and the Swedish Research Council (VR) and the Knut and Alice Wallenberg Foundation (KAW). Synchrotron experiments were performed at beamline BL04 (MSPD) at ALBA Synchrotron with the collaboration of ALBA staff, and special thanks are given to A. Manjo´n for support in collecting the data and for helpful comments and suggestions. Z. R. G. specially thanks Yingxia Wang of Peking University for her kind suggestions and help with this paper. Centro Te´cnico Informa´tico- CSIC is acknowledged for running the calculations, and BIOVIA for providing the computational software. We acknowledge support of the publication fee by the CSIC Open Access Publication Support Initiative through its Unit of Information Resources for Research (URICI).Peer reviewe