Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 55, Issue 52, Pages 16044-16048Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201609053
Keywords
computational chemistry; conformational analysis; host-guest systems; Raman spectroscopy; zeolites
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Funding
- NWO Gravitation program
- Netherlands Center for Multiscale Catalytic Energy Conversion (MCEC)
- European Research Council (ERC) Advanced Grant [321140]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-FG02-03ER15456]
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Zeolites, having widespread applications in chemical industries, are often synthesized using organic templates. These can be cost-prohibitive, motivating investigations into their role in promoting crystallization. Herein, the relationship between framework structure, chemical composition, synthesis conditions and the conformation of the occluded, economical template tetraethylammonium (TEA(+)) has been systematically examined by experimental and computational means. The results show two distinct regimes of occluded conformer tendencies: 1)In frameworks with a large stabilization energy difference, only a single conformer was found (BEA, LTA and MFI). 2)In the frameworks with small stabilization energy differences (AEI, AFI, CHA and MOR), less than the interconversion of TEA(+) in solution, a heteroatom-dependent (Al, B, Co, Mn, Ti, Zn) distribution of conformers was observed. These findings demonstrate that host-guest chemistry principles, including electrostatic interactions and coordination chemistry, are as important as ideal pore-filling.
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