Multinuclear beryllium amide and imide complexes: structure, properties and bonding

Dalton Trans. 2024 Sep 24;53(37):15551-15564. doi: 10.1039/d4dt02269f.

Abstract

The beryllium amide and imide complexes [Be(HNMes)2]3, [(py)2Be(HNMes)2], [Be(HNDipp)2]2, [Be(NPh2)(μ2-HNDipp)]2 and [Be(NCPh2)2]3 have been prepared and characterised with NMR and IR spectroscopy as well as single crystal X-ray diffraction. Analysis of the localised molecular orbitals (LMOs) and intrinsic atomic orbital (IAO) atomic charges in the framework of the intrinsic bond orbital (IBO) localization method revealed a covalent bonding network consisting of 2-electron-2-centre and 2-electron-3-centre σ bonds, in which one electron pair of the anionic N-donor ligands is involved. The electron deficiency at the beryllium atoms is partially compensated through additional electron donation from the lone pair at the nitrogen atoms.