Synthesis and structure of a neutral SiAl14 cluster

A metastable AlCl solution obtained by co-condensation of the high-temperat ure molecule AlCl and a mixture of toluene/diethyl ether reacted with SiCp* 2 or SiCl4/AlCp*, giving a unique SiAl14 cluster species that bears six Cp* ligands protecting the compound from disproportionation and formation of t he bulk material (elemental Al or an Si/Al alloy). The structure of the SiA l14 core represents a section of the body centered packing when a Si atom r esides in the center of an Al cube. Each of the six faces of the cube is ca pped by an additional Al(eta(5) Cp*) moiety. This cluster compound was inve stigated by mass spectrometry, X-ray diffraction, Al-27 NMR spectroscopy, a nd ab initio theory. The solid-state structure contains minor amounts of mo lecules with additional Cl atoms bonded to the Al atoms at the corners of t he cube, and the presence of Cl-containing molecules in the crystal is rati onalized on basis of the suggested reaction path.