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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F24%3A00135409" target="_blank" >RIV/00216224:14310/24:00135409 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S002228602301757X?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S002228602301757X?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molstruc.2023.136667" target="_blank" >10.1016/j.molstruc.2023.136667</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/EF18_046%2F0015974" target="_blank" >EF18_046/0015974: Modernizace České infrastruktury pro integrativní strukturní biologii</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

1872-8014

Svazek periodika

1295

Číslo periodika v rámci svazku

Jan

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

1-9

Kód UT WoS článku

001089107900001

EID výsledku v databázi Scopus

2-s2.0-85173513294