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

J 2024

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

BIELKOVA, Zuzana, Jan TITIS, Jaromír MAREK, Jan MONCOL, Alena KLOKOCIKOVA et. al.

Basic information

Original name

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

Authors

BIELKOVA, Zuzana (703 Slovakia), Jan TITIS (703 Slovakia), Jaromír MAREK (203 Czech Republic, belonging to the institution), Jan MONCOL (703 Slovakia), Alena KLOKOCIKOVA (703 Slovakia), Christoph WESEMANN (276 Germany), Franz RENZ (276 Germany) and Cyril RAJNAK (703 Slovakia, guarantor)

Edition

Journal of Molecular Structure, Amsterdam, Elsevier, 2024, 0022-2860

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10403 Physical chemistry

Country of publisher

Netherlands

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Impact factor

Impact factor: 3.800 in 2022

Organization unit

Faculty of Science

DOI

http://dx.doi.org/10.1016/j.molstruc.2023.136667

UT WoS

001089107900001

Keywords in English

Cobalt(II) complex; Paramagnetism; Zero-field splitting; Magnetostructural correlations

Abstract

V originále

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.

Links

EF18_046/0015974, research and development project

Name: Modernizace České infrastruktury pro integrativní strukturní biologii

LM2023042, research and development project

Name: Česká infrastruktura pro integrativní strukturní biologii

Investor: Ministry of Education, Youth and Sports of the CR, CIISB - Czech Infrastructure for Integrative Structural Biology

Citovat

BIELKOVA, Zuzana, Jan TITIS, Jaromír MAREK, Jan MONCOL, Alena KLOKOCIKOVA, Christoph WESEMANN, Franz RENZ and Cyril RAJNAK. Zero-field splitting in tetracoordinate Co(II) complexes containing heterocyclic aromatic ligands. Journal of Molecular Structure. Amsterdam: Elsevier, 2024, vol. 1295, Jan, p. 1-9. ISSN 0022-2860. Available from: https://dx.doi.org/10.1016/j.molstruc.2023.136667.

@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 and Cyril RAJNAK. Zero-field splitting in tetracoordinate Co(II) complexes containing heterocyclic aromatic ligands. \textit{Journal of Molecular Structure}. Amsterdam: Elsevier, 2024, vol.~1295, Jan, p.~1-9. ISSN~0022-2860. Available from: https://dx.doi.org/10.1016/j.molstruc.2023.136667.

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