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

verfasst von: Zuzana Bielková, Ján Titiš, Jaromír Marek, Ján Moncolˇ, Alena Klokočíková, Christoph Wesemann, Franz Renz, Cyril Rajnák
Abstract: 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 B_dc = 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.
Organisationseinheit(en): Institut für Physikalische Chemie und Elektrochemie
Institut für Anorganische Chemie
Externe Organisation(en): University of SS Cyril and Methodius, Trnava
Masaryk University
Slowakische Technische Universität Bratislava (STU)
Matej Bel University
Typ: Artikel
Journal: Journal of molecular structure
Band: 1295
Anzahl der Seiten: 9
ISSN: 0022-2860
Publikationsdatum: 05.01.2024
Publikationsstatus: Veröffentlicht
Peer-reviewed: Ja
ASJC Scopus Sachgebiete: Analytische Chemie, Spektroskopie, Organische Chemie, Anorganische Chemie
Elektronische Version(en): https://doi.org/10.1016/j.molstruc.2023.136667 (Zugang: Geschlossen)

BibTeX

@article{eb37e932ce6c4857986a8de7c7d4a5d6,
title = "Zero-field splitting in tetracoordinate Co(II) complexes containing heterocyclic aromatic ligands",
abstract = "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.",
keywords = "Cobalt(II) complex, Magnetostructural correlations, Paramagnetism, Zero-field splitting",
author = "Zuzana Bielkov{\'a} and J{\'a}n Titi{\v s} and Jarom{\'i}r Marek and J{\'a}n Moncolˇ and Alena Kloko{\v c}{\'i}kov{\'a} and Christoph Wesemann and Franz Renz and Cyril Rajn{\'a}k",
note = "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 {\v L}ubor Dlh{\'a}{\v n} (STU Bratislava) and Roman Bo{\v c}a (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. ",
year = "2024",
month = jan,
day = "5",
doi = "10.1016/j.molstruc.2023.136667",
language = "English",
volume = "1295",
journal = "Journal of molecular structure",
issn = "0022-2860",
publisher = "Elsevier",
}