A theoretical analysis of high-nuclearity metal carbonyl clusters
- 1 January 1988
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in J. Chem. Soc., Dalton Trans.
- No. 6,p. 1657-1664
- https://doi.org/10.1039/dt9880001657
Abstract
Stone's tensor surface Harmonic methodology has been applied to high-nuclearity transition-metal carbonyl cluster compounds with 13–44 metal atoms. In these close-packed metal clusters the metal atoms lie on concentric spheres and the orbital interactions can be simplified significantly if the orbitals are assigned pseudo-spherical symmetry labels. Two limiting bonding situations have been identified and represented in terms of general electron-counting rules. If the radial bonding effects predominate the clusters are characterized by 12ns+Δi valence electrons, where ns is the number of surface atoms and Δi is the characteristic electron count of the interstitial moiety. If radial and tangential bonding effects are important then the total number of valence electrons is 12ns+ 2(Ss+Si– 1), where Ss and Si are the number of skeletal bonding molecular orbitals associated with surface (Ss) and interstitial (Si) moieties.Keywords
This publication has 0 references indexed in Scilit: