Details
| Original language | English |
|---|---|
| Article number | 136667 |
| Number of pages | 9 |
| Journal | Journal of molecular structure |
| Volume | 1295 |
| Early online date | 15 Sept 2023 |
| Publication status | Published - 5 Jan 2024 |
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
ASJC Scopus subject areas
- Chemistry(all)
- Analytical Chemistry
- Chemistry(all)
- Spectroscopy
- Chemistry(all)
- Organic Chemistry
- Chemistry(all)
- Inorganic Chemistry
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In: Journal of molecular structure, Vol. 1295, 136667, 05.01.2024.
Research output: Contribution to journal › Article › Research › peer review
}
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 -