In:
Journal of Computational Chemistry, Wiley, Vol. 44, No. 3 ( 2023-01-30), p. 397-405
Abstract:
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.
Type of Medium:
Online Resource
ISSN:
0192-8651
,
1096-987X
Language:
English
Publisher:
Wiley
Publication Date:
2023
detail.hit.zdb_id:
1479181-X
