EMR Data on Mn(III; S=2) Ions in MnTPPCl Complex Modelled by Microscopic Spin Hamiltonian Approach

K. Tadyszaka,b and C. Rudowiczc aNanoBioMedical Centre, Adam Mickiewicz University, Umultowska 85, 61-614 Poznań, Poland bInstitute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland cVisiting Professor: Faculty of Chemistry, Adam Mickiewicz University, Umultowska 89B, 61-614 Poznań, Poland

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The electron magnetic resonance data on high-spin (S =2) manganese(III) 3d4 ion in tetraphenylporphyrinato chloride complex (MnTPPCl) obtained by high-frequency techniques are reanalysed. Preliminary results of semiempirical modeling of the spin Hamiltonian parameters for Mn(III) in MnTPPCl are presented. The microscopic spin Hamiltonian approach is utilized to predict the zero-field splitting and the Zeeman electronic parameters. It is found that for Mn(III) ions in MnTPPCl matching the experimental spin Hamiltonian parameters and the theoretical ones based on the ligand-field energy levels (Δi) within the 5D multiplet only may not be suitable for this system. Contributions due to the levels arising from the higher-lying 3H multiplet need to be taken into account in order to determine the reasonable values of microscopic parameters describing Mn(III) ions in MnTPPCl.

DOI: 10.12693/APhysPolA.132.15 PACS numbers: 33.35.+r, 71.70.Ch, 71.70.Ej, 76.20.+q, 76.30.-v, 76.30.Fc, 87.80.Lg