[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane hemisolvate

A new triazole-based <i>N</i>-heterocyclic carbene Ir<sup>I</sup> cationic complex with a tetra-fluorido-borate counter-anion and hemi-solvating di-chloro-methane, [Ir(C<sub>8</sub>H<sub>12</sub>)(C<sub>8</sub>H<sub>15</sub>N<sub>3</sub>)(C<sub>18</sub>H<sub>15</sub>P)]BF<sub>4</sub>·0.5CH<sub>2</sub>Cl<sub>2</sub>, has been synthesized and structurally characterized. There are two independent ion pairs in the asymmetric unit and one di-chloro-methane solvent mol-ecule per two ion pairs. The cationic complex exhibits a distorted square-planar conformation around the Ir<sup>I</sup> atom, formed by a bidentate cyclo-octa-1,5,diene (COD) ligand, a tri-phenyl-phosphane ligand, and an <i>N</i>-heterocyclic carbene (NHC). There are several close non-standard H⋯F hydrogen-bonding inter-actions that orient the tetra-fluorido-borate anions with respect to the Ir<sup>I</sup> complex mol-ecules. The complex shows promising catalytic activity in transfer hydrogenation reactions. The structure was refined as a non-merohedral twin, and one of the COD mol-ecules is statistically disordered.

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IUCrData
Published
2024-09-28
DOI
https://doi.org/10.1107/s2414314624009416
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1
Primary Topic
N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
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[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane hemisolvate

Michael R. Gau, Edward Rajaseelan, Daniel Albert, Timothy G. Lerch
1 citations
IUCrData
N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
0.25
article

[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane hemisolvate

Michael R. Gau, Edward Rajaseelan, Daniel Albert, Timothy G. Lerch
article en
1 citations

Abstract

A new triazole-based <i>N</i>-heterocyclic carbene Ir<sup>I</sup> cationic complex with a tetra-fluorido-borate counter-anion and hemi-solvating di-chloro-methane, [Ir(C<sub>8</sub>H<sub>12</sub>)(C<sub>8</sub>H<sub>15</sub>N<sub>3</sub>)(C<sub>18</sub>H<sub>15</sub>P)]BF<sub>4</sub>·0.5CH<sub>2</sub>Cl<sub>2</sub>, has been synthesized and structurally characterized. There are two independent ion pairs in the asymmetric unit and one di-chloro-methane solvent mol-ecule per two ion pairs. The cationic complex exhibits a distorted square-planar conformation around the Ir<sup>I</sup> atom, formed by a bidentate cyclo-octa-1,5,diene (COD) ligand, a tri-phenyl-phosphane ligand, and an <i>N</i>-heterocyclic carbene (NHC). There are several close non-standard H⋯F hydrogen-bonding inter-actions that orient the tetra-fluorido-borate anions with respect to the Ir<sup>I</sup> complex mol-ecules. The complex shows promising catalytic activity in transfer hydrogenation reactions. The structure was refined as a non-merohedral twin, and one of the COD mol-ecules is statistically disordered.

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Millersville University (US), University of Pennsylvania (US)
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N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
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[(1,2,5,6-η)-Cycloocta-1,5-diene](1-ethyl-4-isobutyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane hemisolvate — Michael R. Gau, Edward Rajaseelan, et al. · IUCrData (2024) | TGRS Research Map | TGRS