Zero-Field Splitting in Hexacoordinate Co(II) Complexes

Zero-Field Splitting Parameters D of Macrocyclic Systems*

The triplet zero-field splitting parameters D of [4n]and [4n + 2]-annulenes are calculated within a n-model. The dependence of D on n and the degree of bond lengths alternation is compared with that of ground state properties like magnetic ring currents. Furthermore it is shown that corannulenes which consist of two concentric perimeters with connecting radial bonds cannot be regarded as macroc...

Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin-orbit coupling.

The (photo)physical properties of organometallic complexes are crucially affected by relativistic effects. In a non- or scalar-relativistic picture, triplet states are threefold degenerate. Spin-orbit coupling lifts this degeneracy (zero-field splitting, ZFS) and enables phosphorescence from the three triplet-like states to the ground state. The fine structure and radiative lifetimes of phospho...

Determination by high-frequency and -field EPR of zero-field splitting in iron(IV) oxo complexes: implications for intermediates in nonheme iron enzymes.

[Fe(IV)O](2+) species have been implicated as the active form of many nonheme iron enzymes. The electronic structures of iron(IV) oxo complexes are thus of great interest. High-frequency and -field electron paramagnetic resonance is employed to determine accurately the spin Hamiltonian parameters of two stable complexes that contain the FeO unit: [FeO(TMC)(CH 3CN)](CF 3SO 3) 2, where TMC = tetr...

Multi-frequency, high-field EPR as a powerful tool to accurately determine zero-field splitting in high-spin transition metal coordination complexes

Definitive spectroscopic determination of zero-field splitting in high-spin cobalt(II).

A high-spin Co(II) complex (3d(7), S = 3/2), Co(PPh(3))(2)Cl(2) (Ph = phenyl), has been investigated in the solid state by both high-frequency and -field electron paramagnetic resonance (HFEPR) and by variable-temperature, variable-field magnetic circular dichroism (VTVH-MCD). In HFEPR spectroscopy, the combination of variable sub-THz frequencies generated by backward wave oscillators (150-700 ...