Observing and modelling energetically close α- and β-carbon–hydrogen agostic interactions in an isopropyl tris(pyrazolyl)boratoniobium complex
Chemical Communications1998Iss. 18, pp. 2011–2012
Citations Over TimeTop 10% of 1998 papers
Abstract
An equilibrium between α- and β-agostic interactions has been observed in Tp*Nb(Cl)(CHMe2)(PhC≡CMe) 1 [Tp* = hydridotris(3,5-dimethylpyrazolyl)borate] while only α-agostic interactions have been observed for the analogous ethyl complex; calculations using the hybrid QM/MM method IMOMM (B3LYP:mm3) methodology properly account for the experimental results, and suggest that steric effects are responsible for the presence of distinct minima in the isopropyl complex.
Related Papers
- → On the Nature of Agostic Interactions in Transition‐Metal Amido Complexes(2010)59 cited
- → Platinum(iv) centres with agostic interactions from either sp2 or sp3 C–H bonds(2011)27 cited
- → Magnetic nonequivalence of an isopropyl group due to steric hindrance(1967)
- → ChemInform Abstract: [MoR(η3‐C3H5)3], R: Alkyl; Alkylmolybdenum Complexes with Agostic C‐H‐»Mo Bond.(1986)
- → Front Cover: Theoretical Investigations on the Agostic Interactions of the Molybdenum and Manganese Complexes (Eur. J. Inorg. Chem. 24/2023)(2023)