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 Be3 clusters. In addition, a triple-decker complex is reported in which two eclipsed, triangular Be3 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 Be3 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 C6H6 rings in η1-, η2-, or η3-modes.