ITQ-13 {is a|is really a|is actually a|can be a|is often a|is usually a} medium-pore zeolite {that can|that may|that will|that could|which will|which can} be {prepared|ready} in all-silica {form|type|kind} and as silicogermanate with Si/Ge ratios as low as {3|three}. {Usually|Generally|Typically|Normally|Commonly|Ordinarily} synthesised {in the|within the|inside the} presence of fluoride, ITQ-13 is {among|amongst} the {very|extremely|really|quite|incredibly|pretty} {few|couple of|handful of} systems containing fluoride anions in two distinct cage {types|kinds|varieties|sorts|forms}, cube-like d4r units and [4·56] cages. {Here|Right here}, dispersion-corrected density functional theory (DFT) calculations are {used|utilized|employed|utilised|applied|made use of} to investigate the energetically most favourable Ge distributions for Si/Ge ratios {between|in between|among|amongst|involving} 55 and {6|six}. The calculations show Ge atoms are incorporated at {both|each} the corners of d4r cages and {at the|in the} basal plane {of the|from the|in the|on the|with the|of your} [4·56] cages, in accordance with 19F-NMR spectroscopy. Two Ge atoms at adjacent corners of [4·56] cages are {stable|steady} {at the|in the} highest Ge {content|content material} {considered|regarded as|deemed|regarded|viewed as|thought of} (Si/Ge = {6|six}). Such a {local|nearby|neighborhood|regional} {environment|atmosphere} has not {yet|however|but} been {considered|regarded as|deemed|regarded|viewed as|thought of} {in the|within the|inside the} experimental literature. A calculation {of the|from the|in the|on the|with the|of your} corresponding 19F-NMR resonance points to overlap with other resonances, which {might|may|may well|may possibly|could|could possibly} preclude its clear identification. {Additional|Extra|Further|Added|More} calculations investigate the variation {of the|from the|in the|on the|with the|of your} dynamic behaviour {of the|from the|in the|on the|with the|of your} fluoride anions as a function {of the|from the|in the|on the|with the|of your} {local|nearby|neighborhood|regional} {environment|atmosphere} {as well|also|too|at the same time} {as the|because the} selective defluorination {of the|from the|in the|on the|with the|of your} [4·56] cages. 1250997-56-8 structure 5-Bromobenzo[d]thiazol-2(3H)-one In stock PMID:33679749
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