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MALINOVÁ, N. JURÁKOVÁ, J. BRACHŇAKOVÁ, B. DUBNICKÁ MIDLÍKOVÁ, J. ČIŽMÁR, E. SANTANA, V. HERCHEL, R. ORLITA, M. MOHELSKÝ, I. MONCOL, J. NEUGEBAUER, P. ŠALITROŠ, I.
Originální název
Magnetization Slow Dynamics in Mononuclear Co(II) Field-Induced Single-Molecule Magnet
Typ
článek v časopise ve Web of Science, Jimp
Jazyk
angličtina
Originální abstrakt
The novel tridentate ligand L (2,6-bis(1-(n-decyl)-1H-benzimidazol-2-yl)pyridine) was used for the synthesis of mononuclear Co(II) complex 1 with the general formula [Co(L)Br2]. A single-crystal X-ray structural investigation confirmed the expected molecular structure, and noncovalent contacts were inspected by a Hirschfeld surface analysis. The electronic structure of square-pyramidal complex 1 contains an orbitally degenerate ground state which predetermines the use of the Griffith-Figgis Hamiltonian for the analysis of magnetic properties. CASSCF-NEVPT2 calculations and far-infrared mag-netic spectroscopy show excellent agreement with the Griffith- Figgis Hamiltonian parameters obtained from the magnetic investigation. The high and negative value of the axial crystal field parameter Delta ax and the calculated g-tensor components suggest the axial magnetic anisotropy of 1. The low-temperature X-band EPR spectra were analyzed within a simplified effective spin-1/2 Hamiltonian to determine effective g-tensor components of the ground Kramers doublet, which agree with the electronic structure predicted within the CASSCF-NEVPT2 theory. An AC magnetic investigation revealed field-supported single-channel slow relaxation of magnetization with maximum relaxation time tau approximate to 28 ms at low temperatures. The comprehensive analysis of the field and temperature evolution of tau indicates that direct, Raman, and Orbach processes are all involved in slow relaxation of magnetization in 1.
Klíčová slova
INTERMOLECULAR INTERACTIONS; QUANTITATIVE-ANALYSIS; CRYSTAL-STRUCTURES; BASIS-SETS; RELAXATION; BEHAVIOR; PROGRAM; COMPLEX
Autoři
MALINOVÁ, N.; JURÁKOVÁ, J.; BRACHŇAKOVÁ, B.; DUBNICKÁ MIDLÍKOVÁ, J.; ČIŽMÁR, E.; SANTANA, V.; HERCHEL, R.; ORLITA, M.; MOHELSKÝ, I.; MONCOL, J.; NEUGEBAUER, P.; ŠALITROŠ, I.
Vydáno
5. 4. 2023
Nakladatel
AMER CHEMICAL SOC
Místo
WASHINGTON
ISSN
1528-7505
Periodikum
Crystal Growth and Design
Ročník
23
Číslo
4
Stát
Spojené státy americké
Strany od
2430
Strany do
2441
Strany počet
12
URL
https://pubs.acs.org/doi/10.1021/acs.cgd.2c01388
BibTex
@article{BUT183954, author="Nikoleta {Malinová} and Jana {Juráková} and Barbora {Brachňaková} and Jana {Dubnická Midlíková} and Erik {Čižmár} and Vinicius Tadeu {Santana} and Radovan {Herchel} and Milan {Orlita} and Ivan {Mohelský} and Ján {Moncol} and Petr {Neugebauer} and Ivan {Šalitroš}", title="Magnetization Slow Dynamics in Mononuclear Co(II) Field-Induced Single-Molecule Magnet", journal="Crystal Growth and Design", year="2023", volume="23", number="4", pages="2430--2441", doi="10.1021/acs.cgd.2c01388", issn="1528-7505", url="https://pubs.acs.org/doi/10.1021/acs.cgd.2c01388" }