Triberyllium cluster sandwich complexes: A density functional investigation

Abstract

Density functional computational results at the B3LYP/6-311+G** level of theory for triberyllium-benzene organometallic sandwich complexes are reported. These molecules are the first examples of triangular triberyllium clusters complexed to arene systems. An inverse sandwich complex is reported in which a benzene ring, distorted into a chair conformation, is bound between two eclipsed, triangular Be 3 clusters. In addition, a triple-decker complex is reported in which two eclipsed, triangular Be 3 clusters are layered between a terminal benzene ring distorted into a boat conformation, a bridging benzene ring also distorted into a boat-like structure, and a terminal benzene ring with a chaise longue conformation. A simple sandwich complex containing a Be 3 cluster bound between two distorted benzene rings, one in a boat conformation and the other in a chaise longue conformation, is also reported. The beryllium atoms are asymmetrically bound to the C 6 H 6 rings in η 1-, η 2-, or η 3modes.

Structure, stability and reactivity of inverse sandwich complexes M‐Be3‐M and M‐Zn3‐M (M = Li, Na, K, Cu, Ag, Au)

“…Moreover, both these rings are are antiaromatic in nature and the additional two electrons from the metals is expected to make the rings aromatic, and hence enhancing the stability of the overall system. Although all metal sandwich complexes have been extensively investigated to date, the library of such complexes employing s ‐block metal as a ligand fragment is still insufficient [29, 30] and demands attention. As inverse sandwich complexes have shown promises toward different applications, adding more examples in the library of such compounds will be very necessary.…”

Neutral all metal aromatic half-sandwich complexes between alkaline earth and transition metals: an ab initio exploration

“…Although all metal sandwich complexes have so far been signi cantly explored, the library of such complexes involving s-block metal as ligand fragment is not adequate so far [36][37]. Through this ab initio study, we have designed a series of all metal neutral half sandwich complexes (Scheme 1) involving Be 3 fragment attached to transition metals.…”