Electronic Structures of Tetrachlorobis(phosphine)niobium(IV) Complexes
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Previous interpretation of the EPR spectra of the d1 pseudo-D4h NbCl4(PR3)2 complexes assumed that the unpaired electron resides in the b2g(dxy) orbital. In contrast, simple molecular orbital considerations suggest that the unpaired electron resides in the Jahn–Teller unstable eg(dxz,dyz) orbital. Ab initio self-consistent field calculations, which should be reasonably accurate for the relative energies of these various d1 states, predict the ground state to be a Jahn–Teller-distorted 2Eg. Although the predicted geometry of this state is in agreement with the X-ray structure, the calculated g values for this and other possible states are incompatible with the experimental g values. We conclude that the observed spectra are due to some other species. © 1994, American Chemical Society. All rights reserved.
author list (cited authors)
Cotton, F. A., Hall, M. B., & Pietsch, M. A.