Cis and Trans Isomers of Fe(II) and Co(II) Complexes with Oxadiazole Derivatives ‐ Structural and Magnetic Properties
Pavel Zoufalý, Andrii Kliuikov, Erik Čižmár, Ivana Cı́sařová, Radovan Herchel
Abstract
Abstract Four complexes with bidentate N , N ‐donors 2‐(furan‐2‐yl)‐5‐(pyridin‐2‐yl)‐1,3,4‐oxadiazole (fpo) and 2‐(pyridin‐2‐yl)‐5‐(thiophen‐2‐yl)‐1,3,4‐oxadiazole (pto) with general formula [M(L) 2 (NCS) 2 ] (M=Co(II), L=fpo for ( 1 ); M=Co(II), L=pto for ( 2 ); M=Fe(II), L=fpo ( 3 ); M=Fe(II), L=pto ( 4 )) are reported. Analysis and characterization of the samples was performed using standard physico‐chemical techniques – elemental analysis, nuclear magnetic resonance, Fourier transform infrared spectroscopy, single‐crystal X‐ray diffraction. Magnetic properties for 1 – 4 revealed large magnetic anisotropy of Co(II) complexes, and AC susceptibility measurements confirmed their single‐molecule magnetic behaviour. Furthermore, the theoretical calculations at DFT and CASSCF/NEVPT2 level of theory were exploited to better understand magnetism of these compounds.