Abstract
AbstractWe analyse the interaction and bonding between CO, NH3 and PF3 molecules and a Cu5 cluster in detail. From a constrained space orbital variation (CSOV) study, we are able to determine the energetic importance of different contributions to the metal‐ligand interaction, such as intra‐unit, Cu5 and ligand, polarization and inter‐unit donation. The results show that the Cu5–NH3 bonding is determined to a large part by the electrostatic interaction between the units with little charge transfer. The Cu5–CO bonding is characterized mainly by a metal to ligand π donation. The Cu5–PF3 bonding has metal to ligand π and ligand to metal s̀ donation of comparable importance. The free PF3 dipole leads to a repulsive interaction with the Cu5 and this affects the intra‐unit polarization.
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