Two single crystals of fully dehydrated Cd2+-exchanged zeolites Y were prepared by the exchange of Na75-Y (|Na75|[Si117Al75O384]-FAU, Si/Al = 1.56) with aqueous 0.05 M Cd(NO3)2 (pH = 3.65) at 294 K, followed by vacuum dehydration at 723 K (crystal 1) and a second crystal, similarly prepared, was exposed to zeolitically dried benzene for 72 hours at 294 K and evacuated (crystal 2). Their structures were determined crystallographically using synchrotron X-rays and were refined to the final error indices using Fo &gt; 4s(Fo) of R1/wR2 = 0.040/0.121 and 0.052/0.168, respectively. In crystal 1, Cd2+ ions primarily occupy sites I and II, with additional Cd2+ ions at sites I’, II’, and a second site II. In crystal 2, |Cd35(C6H6)24H5|[Si117Al75O384]-FAU, Cd2+ ions occupy five crystallographic sites. The 24 benzene molecules are found at two distinct positions within the supercages. Seventeen benzene molecules are found on the 3-fold axes in the supercages where each interacts facially with one of site IIa Cd2+ ions. The remaining seven benzene molecules lie on the planes of the 12-rings where each is stabilized by multiple weak electrostatic and van der Waals interactions with framework oxygens.

Single-crystal structures of fully dehydrated Cd2+-exchanged zeolite Y and of its benzene sorption complex

254th National Meeting (2017)

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