2021
DOI: 10.1039/d0dt03818k
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Mechanistic investigations via DFT support the cooperative heterobimetallic C–H and O–H bond activation across TaIr multiple bonds

Abstract: Tantalum and iridium join forces to promote the unconventional cooperative activation of unactivated C–H and O–H bonds across the two metals.

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Cited by 15 publications
(24 citation statements)
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“…The hydride resonance is observed as a singlet at δ −16.80 ppm and integrates for 3H. This suggests rapid exchange among the three hydrides on the NMR time scale at room temperature, which is expected on the basis of literature precedents for metal–polyhydride systems. ,,, The IR spectrum of 1 exhibits two strong bands at σ 2144 cm –1 and 1973 cm –1 assigned to metal–hydride stretches. The most significant feature of the crystallographic structure of 1 , shown in Figure , is the Al–Ir distance of 2.406(2) Å, which is the second shortest reported distance for a Ir species bearing an Al atom in its coordination sphere. , The only species featuring a shorter Al–Ir bond of 2.382(1) Å is the pincer complex [PAlP]­Ir­(H) 4 (Scheme ) described by Yamashita and co-workers .…”
Section: Resultsmentioning
confidence: 68%
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“…The hydride resonance is observed as a singlet at δ −16.80 ppm and integrates for 3H. This suggests rapid exchange among the three hydrides on the NMR time scale at room temperature, which is expected on the basis of literature precedents for metal–polyhydride systems. ,,, The IR spectrum of 1 exhibits two strong bands at σ 2144 cm –1 and 1973 cm –1 assigned to metal–hydride stretches. The most significant feature of the crystallographic structure of 1 , shown in Figure , is the Al–Ir distance of 2.406(2) Å, which is the second shortest reported distance for a Ir species bearing an Al atom in its coordination sphere. , The only species featuring a shorter Al–Ir bond of 2.382(1) Å is the pincer complex [PAlP]­Ir­(H) 4 (Scheme ) described by Yamashita and co-workers .…”
Section: Resultsmentioning
confidence: 68%
“…This suggests rapid exchange among the three hydrides on the NMR time scale at room temperature, which is expected on the basis of literature precedents for metal−polyhydride systems. 32,33,35,36 The IR spectrum of 1 exhibits two strong bands at σ 2144 cm −1 and 1973 cm −1 assigned to metal−hydride stretches. The most significant feature of the crystallographic structure of 1, shown in Figure 1, is the Al−Ir distance of 2.406(2) Å, which is the second shortest reported distance for a Ir species bearing an Al atom in its coordination sphere.…”
Section: ■ Results and Discussionmentioning
confidence: 99%
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“…55−57 However, few theoretical studies focused on the functions and mechanisms of this novel type of heterobimetallic complexes with multiple M−M bonds. 58,59 Very recently, a novel heterobimetallic catalyst was synthesized by Thomas' group using Zr and Co as metal centers. 60−62 In the Zr/Co catalyst, the Zr center combines with two amine ligands, as our conjecture, which may result in a plausible exposed Lewis acidic site.…”
Section: ■ Introductionmentioning
confidence: 99%
“…11,12 Our contribution to this field was the discovery of original silicasupported Ta/Ir catalysts highly active in H/D exchange reactions of arenes, and prepared from molecular heterobimetallic complexes isolated in solution. [13][14][15] We recently described the synthesis of an original iridiumaluminium complex, [(Cp*IrH 3 ) 3 Al], 1 (Scheme 1), and have demonstrated the lability of the [Cp*IrH 3 ] − iridate moieties surrounding the Al(III) cation, notably in presence of protic species. 16 We hypothesized that such protonolysis reactivity could be used with profit for the grafting of 1 onto silica.…”
mentioning
confidence: 99%