PARAMAGNETIC RESONANCE STUDIES OF BONDING IN VANADYL AND MOLYBDENYL METAL COMPLEXES.
Technical rept. no. 74,
ILLINOIS UNIV URBANA NOYES CHEMICAL LAB
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Electron spin resonance data for VOC15-3 and MoOC15-2 in dilute single crystals are reported and analyzed to give the spin-Hamiltonian parameters for these complexes. A molecular orbital formulation is given for the spin-Hamiltonian parameters, and terms dependent on spin-orbit interactions near ligand nuclei are found. This formulation is applied to the experimental results by means of an empirical method including radial expansion effect, and estimates of certain LCAOMO coefficients are obtained. The bonding in VOC15-3, VOH2O52, and MoOC15-2 is discussed in terms of these LCAO-MO coefficients. Author