Bekiş Deniz F, Thomas-Hargreaves Lewis R, Ivlev Sergei I, Buchner Magnus R
Anorganische Chemie, Nachwuchsgruppe Hauptgruppenmetallchemie, Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straße 4, 35032 Marburg, Germany.
Dalton Trans. 2024 Sep 24;53(37):15551-15564. doi: 10.1039/d4dt02269f.
The beryllium amide and imide complexes [Be(HNMes)], [(py)Be(HNMes)], [Be(HNDipp)], [Be(NPh)(μ-HNDipp)] and [Be(NCPh)] 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.
已制备出铍酰胺和亚胺配合物[Be(HNMes)]、[(py)Be(HNMes)]、[Be(HNDipp)]、[Be(NPh)(μ-HNDipp)]和[Be(NCPh)]，并通过核磁共振和红外光谱以及单晶X射线衍射对其进行了表征。在内在键轨道（IBO）定位方法的框架内对定域分子轨道（LMO）和内在原子轨道（IAO）原子电荷进行分析，揭示了一个由2电子-2中心和2电子-3中心σ键组成的共价键网络，其中阴离子N供体配体的一对电子参与其中。铍原子处的电子不足通过氮原子孤对的额外电子给予得到部分补偿。
