Theoretical evidence for a paramagnetic ground state of the cluster ion [(η5-C5Me5)3Re3(µ2-O)6]2+

Abstract

The electronic structure of uncapped trinuclear clusters of early transition metals with six µ2 bridging and three terminal arene ligands (η5, η6) has been analysed, a triplet ground state being predicted for the recently synthesized cluster ion [(η5-C5Me5)3Re3(µ2-O)6]2+, at variance with the reported interpretation of n.m.r. data, which indicates diamagnetism.