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@article{2367043, author = {Bielkova, Zuzana and Titis, Jan and Marek, Jaromír and Moncol, Jan and Klokocikova, Alena and Wesemann, Christoph and Renz, Franz and Rajnak, Cyril}, article_location = {Amsterdam}, article_number = {Jan}, doi = {http://dx.doi.org/10.1016/j.molstruc.2023.136667}, keywords = {Cobalt(II) complex; Paramagnetism; Zero-field splitting; Magnetostructural correlations}, language = {eng}, issn = {0022-2860}, journal = {Journal of Molecular Structure}, title = {Zero-field splitting in tetracoordinate Co(II) complexes containing heterocyclic aromatic ligands}, url = {https://www.sciencedirect.com/science/article/pii/S002228602301757X?via%3Dihub}, volume = {1295}, year = {2024} }
TY - JOUR ID - 2367043 AU - Bielkova, Zuzana - Titis, Jan - Marek, Jaromír - Moncol, Jan - Klokocikova, Alena - Wesemann, Christoph - Renz, Franz - Rajnak, Cyril PY - 2024 TI - Zero-field splitting in tetracoordinate Co(II) complexes containing heterocyclic aromatic ligands JF - Journal of Molecular Structure VL - 1295 IS - Jan SP - 1-9 EP - 1-9 PB - Elsevier SN - 00222860 KW - Cobalt(II) complex KW - Paramagnetism KW - Zero-field splitting KW - Magnetostructural correlations UR - https://www.sciencedirect.com/science/article/pii/S002228602301757X?via%3Dihub N2 - 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. ER -
BIELKOVA, Zuzana, Jan TITIS, Jaromír MAREK, Jan MONCOL, Alena KLOKOCIKOVA, Christoph WESEMANN, Franz RENZ a Cyril RAJNAK. Zero-field splitting in tetracoordinate Co(II) complexes containing heterocyclic aromatic ligands. \textit{Journal of Molecular Structure}. Amsterdam: Elsevier, 2024, roč.~1295, Jan, s.~1-9. ISSN~0022-2860. Dostupné z: https://dx.doi.org/10.1016/j.molstruc.2023.136667.
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