The calculation of ESR parameters by density functional theory: the g- and A-tensors of Co(acacen)
نویسندگان
چکیده
The new DFT based ligand field (LF) model is proposed to calculate the gand A-tensors of [Co(acacen)] that is known to be a difficult case. The results obtained are compared with the ZORA approach implemented in ADF as well as with the experimental values. The calculations are in good agreement with the experimental data and demonstrate the ability of the method to reproduce the large anisotropy typical for this type of complexes. The ligand field – density functional theory method is therefore not simply a method to calculate multiplet structure, ligand field splittings and UV–Vis transitions, but is also appropriate to compute magnetic properties.
منابع مشابه
Accurate predictions of the EPR parameters in planar cobalt(II) complexes by hybrid density functional theory
The hybrid density functional theory is applied to calculate the electron paramagnetic resonance parameters, i.e, the gand A-tensors of some planar Cobalt(II) complexes with a C2v symmetry. Calculations were done for four systems: Co(acacen), Co(tacacen), Co(seacacen) and Co(sacsac)2. The following hybrid functionals were employed: B3LYP, B3PW91, mPW1PW91 and PBE0. The expected large deviation ...
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