The electronic structures of a series of MCpRTp complexes (where M is a 1st row transition metal) have been probed by magnetic measurements, EPR and UV/vis spectroscopy and by D. Functional Theory (DFT) calcns., and the nature of the frontier orbitals examd. Structural distortions in the crystal structures of [VCpTp]+, CrCp*Tp and CoCp*Tp have also been investigated by DFT calcns. These distortions arise from single occupancy of a doubly degenerate set of d-based orbitals expected for a hypothetical axially sym. metal complex. [on SciFinder(R)]
