Abstract
Reversible encapsulation of CH2Cl2 or Xe in a non‐porous solid‐state molecular organometallic framework of [Rh(Cy2PCH2PCy2)(NBD)][BArF 4] occurs in single‐crystal to single‐crystal transformations. These processes are probed by solid‐state NMR spectroscopy, including 129Xe SSNMR. Non‐covalent interactions with the ‐CF3 groups, and hydrophobic channels formed, of [BArF 4]− anions are shown to be important, and thus have similarity to the transport of substrates and products to and from the active site in metalloenzymes.
Highlights
Reversible encapsulation of CH2Cl2 or Xe in a nonporous solid-state molecular organometallic framework of [Rh(Cy2PCH2PCy2)(NBD)][BArF4] occurs in single-crystal to single-crystal transformations
We show that by using [Rh(Cy2PCH2PCy2)(NBD)][BArF4] ([2-NBD][BArF4]) reversible uptake and release of CH2Cl2 vapor and Xe gas occurs in a SC–SC manner to form non-covalently bound host–guest complexes in a well-defined metal-localised cavity, via the
Single-crystal X-ray diffraction, elemental analysis, solution and solid-state NMR (SSNMR) spectroscopic data confirmed the formulation as a diene complex [Rh(Cy2PCH2PCy2)(h2h2-NBD)][(CH2Cl2)0.75&BArF4] ([2-NBD][(CH2Cl2)0.75&BArF4]).[15]
Summary
Reversible encapsulation of CH2Cl2 or Xe in a nonporous solid-state molecular organometallic framework of [Rh(Cy2PCH2PCy2)(NBD)][BArF4] occurs in single-crystal to single-crystal transformations. Single-crystal X-ray diffraction, elemental analysis, solution and solid-state NMR (SSNMR) spectroscopic data confirmed the formulation as a diene complex [Rh(Cy2PCH2PCy2)(h2h2-NBD)][(CH2Cl2)0.75&BArF4] ([2-NBD][(CH2Cl2)0.75&BArF4]).[15] The solid-state molecular structure (R1 = 4.4 %) shows that the Rh cation is located inside an % Oh cage constructed of six [BArF4]À anions (Figures 2 and 3 A), alongside an encapsulated molecule of CH2Cl2 that sits between two [BArF4]À aryl rings and the Cy2PCH2PCy2 ligand, that is, CH2Cl2@SMOM.
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