Publication detail

Magnetization Slow Dynamics in Mononuclear Co(II) Field-Induced Single-Molecule Magnet

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.

Original Title

Magnetization Slow Dynamics in Mononuclear Co(II) Field-Induced Single-Molecule Magnet

Type

journal article in Web of Science

Language

English

Original Abstract

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.

Keywords

INTERMOLECULAR INTERACTIONS; QUANTITATIVE-ANALYSIS; CRYSTAL-STRUCTURES; BASIS-SETS; RELAXATION; BEHAVIOR; PROGRAM; COMPLEX

Authors

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.

Released

5. 4. 2023

Publisher

AMER CHEMICAL SOC

Location

WASHINGTON

ISBN

1528-7505

Periodical

Crystal Growth and Design

Year of study

23

Number

4

State

United States of America

Pages from

2430

Pages to

2441

Pages count

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"
}