Zero-field splitting in tetracoordinate Co(II) complexes containing heterocyclic aromatic ligands
| Authors | |
|---|---|
| Year of publication | 2024 |
| Type | Article in Periodical |
| Magazine / Source | Journal of Molecular Structure |
| MU Faculty or unit | |
| Citation | BIELKOVA, Zuzana, Jan TITIS, Jaromír MAREK, Jan MONCOL, Alena KLOKOCIKOVA, Christoph WESEMANN, Franz RENZ and Cyril RAJNAK. Zero-field splitting in tetracoordinate Co(II) complexes containing heterocyclic aromatic ligands. Journal of Molecular Structure. Amsterdam: Elsevier, 2024, vol. 1295, Jan, p. 1-9. ISSN 0022-2860. Available from: https://dx.doi.org/10.1016/j.molstruc.2023.136667. |
| web | https://www.sciencedirect.com/science/article/pii/S002228602301757X?via%3Dihub |
| Doi | http://dx.doi.org/10.1016/j.molstruc.2023.136667 |
| Keywords | Cobalt(II) complex; Paramagnetism; Zero-field splitting; Magnetostructural correlations |
| Description | A series of tetracoordinate mononuclear Co(II) complexes [Co(L1)2(X)2] (1-3) and [Co(L2)2(X)2] (4-6) {where L1 = 2-amino-1-methyl-benzimidazole; L2 = 4-methylquinoline; X = Cl, Br, I} have been synthesized and studied in detail. Compounds were characterized by spectroscopic methods along with their molecule structure determined by the single-crystal X-ray diffraction. All complexes have been investigated in the static magnetic field Bdc = 0.1 T using SQUID magnetometry. DC magnetic data were fitted by a spin Hamiltonian model appropriate to a zero-field splitting system. The axial zero-field splitting parameters D ranged as-14.44 (1),-13.05 (2),-7.50 (3),-6.76 (4), +7.19 (5),-5.58 (6) cm-1. The experimental zero-field splitting parameters are compared with those ob-tained by ab initio calculations of the CASSCF + NEVPT2 + SOC quality. |
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