Bonding situations in tricoordinated beryllium phenyl complexes.

The bonding situation in the tricoordinated beryllium phenyl complexes [BePh 3 ] - , [(pyridine)BePh 2 ] and [(trimethylsilyl-N-heterocyclic imine)BePh 2 ] is investigated experimentally and computationally. Comparison of the NMR spectroscopic properties of these complexes and of their structural parameters, which were determined by single crystal X-ray diffraction experiments, indicates the presence of π-interactions. Topology analysis of the electron density reveals elliptical electron density distributions at the bond critical points and the double bond character of the beryllium-element bonds is verified by energy decomposition analysis with the combination of natural orbital for chemical valence. The present beryllium-element bonds are highly polarized and the ligands around the central atom have a strong influence on the degree of π-delocalization. These results are compared to related triarylboranes.