TY - JOUR

T1 - Zero-field splitting in tetracoordinate Co(II) complexes containing heterocyclic aromatic ligands

AU - Bielková, Zuzana

AU - Titiš, Ján

AU - Marek, Jaromír

AU - Moncolˇ, Ján

AU - Klokočíková, Alena

AU - Wesemann, Christoph

AU - Renz, Franz

AU - Rajnák, Cyril

N1 - Funding Information: Slovak grant agencies ( APVV-19-0087 , VEGA 1/0191/22 , VEGA 1/0086/21 ) are acknowledged for the financial support. Bilateral GER-SVK DAAD project: "Magnetoactive metal complexes as molecular magnets and nanoswitches" is acknowledged for the financial support. We thank to Ľubor Dlháň (STU Bratislava) and Roman Boča (UCM Trnava) for SQUID measurements and magnetochemical consulting. J.M. acknowledges CF Biomolecular Interactions and Crystallography of CIISB, Instruct-CZ Centre, supported by MEYS CR ( LM2023042 ) and European Regional Development Fund-Project „UP CIISB“ (No. CZ.02.1.01/0.0/0.0/18_046/0015974). This publication was created on the basis of the major project “Advancing University Capacity and Competence in Research, Development and Innovation“ (ITMS project code: 313021 × 329) supported by Operational Programme Integrated Infrastructure and funded by the European Regional Development Fund. The authors are thankful for Nadja C. Bigall for granting access to the SQUID Magnetometer (INST 187/782-1) and its funding.

PY - 2024/1/5

Y1 - 2024/1/5

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 obtained by ab initio calculations of the CASSCF + NEVPT2 + SOC quality.

AB - 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 obtained by ab initio calculations of the CASSCF + NEVPT2 + SOC quality.

KW - Cobalt(II) complex

KW - Magnetostructural correlations

KW - Paramagnetism

KW - Zero-field splitting

UR - http://www.scopus.com/inward/record.url?scp=85173513294&partnerID=8YFLogxK

U2 - 10.1016/j.molstruc.2023.136667

DO - 10.1016/j.molstruc.2023.136667

M3 - Article

AN - SCOPUS:85173513294

VL - 1295

JO - Journal of molecular structure

JF - Journal of molecular structure

SN - 0022-2860

M1 - 136667

ER -