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. 2024 Aug 2;9(Pt 8):x240745.
doi: 10.1107/S2414314624007454. eCollection 2024 Aug.

[(1,2,5,6-η)-Cyclo-octa-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-yl-idene)(tri-phenyl-phosphane)rhodium(I) tetra-fluorido-borate

Timothy G Lerch  1 , Michael Gau  2 , Daniel R Albert  1 , Edward Rajaseelan  1
Affiliations

[(1,2,5,6-η)-Cyclo-octa-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-yl-idene)(tri-phenyl-phosphane)rhodium(I) tetra-fluorido-borate

Timothy G Lerch et al. IUCrdata. .

Abstract

A new, cationic N-heterocyclic carbene RhI complex with a tetra-fluorido-borate counter-anion, [Rh(C8H12)(C8H15N3)(C18H15P)]BF4, has been synthesized and structurally characterized. There are two independent ion pairs in the asymmetric unit. Each complex cation exhibits a distorted square-planar conformation around the RhI atom. Bond lengths and bond angles are as expected for an Rh-NHC complex. There are several close, non-standard C-H⋯F hydrogen-bonding inter-actions between the ions. One of the tetra-fluorido-borate anions shows statistical disorder of the F atoms.

Keywords: N-heterocyclic carbenes; cationic complexes; crystal structure; rhodium.

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Figures

Figure 1
Figure 1
Mol­ecular structures of the four ions comprising the asymmetric unit of the title salt showing the atom-labeling scheme. Cation A, containing Rh1, is shown on the right. Displacement ellipsoids are drawn at the 50% probability level. Both orientations of the statistically disordered B2-tetra­fluorido­borate anion are shown.
Figure 2
Figure 2
Mol­ecular packing diagram of the title salt visualized along the a axis with non-standard hydrogen-bonding inter­actions shown as dotted orange lines.
Figure 3
Figure 3
Overlay of complex A of the salt, shown in red, with previously characterized (Lerch et al., 2024c ▸) neutral complex (1), showing that the Rh—CNHC bond has rotated 180° in the synthesis of the cationic complex from the neutral precursor. The overlay is constructed with CNHC, Rh, and Cl/P atoms matched between the neutral complex (1) and complex A of the title salt (2) with an r.m.s. deviation of 0.029 Å between the matched atoms.
Figure 4
Figure 4
Overlay of complex A, shown in red, with complex B of the title salt showing the difference in orientation of the ethyl and isobutyl substituents with respect to the NHC ligand. The overlay is constructed with CNHC, Rh, and P atoms matched between the two cations of with an r.m.s. deviation of 0.008 Å between the matched atoms.
Figure 5
Figure 5
Reaction scheme for the synthesis of the title salt (2).
See this image and copyright information in PMC

References

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