Journal article

A density functional study of the electronic structure and spin Hamiltonian parameters of mononuclear thiomolybdenyl complexes

Simon C Drew, Charles G Young, Graeme R Hanson

INORGANIC CHEMISTRY | AMER CHEMICAL SOC | Published : 2007

Abstract

The electron paramagnetic resonance spin Hamiltonian parameters of mononuclear thiomolybdenyl complexes based upon the tris(pyrazolyl)borate ligand, together with their molybdenyl analogues, are calculated using density functional theory. The electronic g matrix and 95Mo hyperfine matrix are calculated as second-order response properties from the coupled-perturbed Kohn-Sham equations. The scalar relativistic zero-order regular approximation (ZORA) is used with an all-electron basis and an accurate mean-field spin-orbit operator which includes all one- and two-electron terms. The principal values and relative orientations of the g and A interaction matrices obtained from the experimental spec..

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