The effect of the second coordination sphere on the magnetism of [Ln(NO3)(3)(H2O)(3)]center dot(18-crown-6) (Ln = Dy and Er)

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F19%3A73596671" target="_blank" >RIV/61989592:15310/19:73596671 - isvavai.cz</a>

Výsledek na webu

<a href="https://pubs.rsc.org/en/content/articlepdf/2019/ra/c8ra09648a" target="_blank" >https://pubs.rsc.org/en/content/articlepdf/2019/ra/c8ra09648a</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c8ra09648a" target="_blank" >10.1039/c8ra09648a</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The effect of the second coordination sphere on the magnetism of [Ln(NO3)(3)(H2O)(3)]center dot(18-crown-6) (Ln = Dy and Er)

Popis výsledku v původním jazyce

The objective of this work was the exploration of the effect of the second coordination sphere on the magnetic properties of [Ln(NO3)(3)(H2O)(3)](18C6) (Ln = Dy (1) and Er (2)) compounds comprising co-crystallized 18-crown-6 ethers. Both compounds were identified as field-induced single molecule magnets (SMMs) with estimated magnetization reversal barriers U-eff = 66-71 K for 1 and U-eff = 21-24 K for 2. Theoretical calculations with the B3LYP functional revealed substantial change and redistribution of the electrostatic potential upon accounting for the second coordination sphere represented by two 18C6 molecules, which resulted in the change of the crystal-field around metal atoms. As a result, the multireference CASSCF calculations exposed significant impact of the second coordination sphere on the energy splitting of the respective H-6(15/2) (Dy-III) and I-4(15/2) (Er-III) ground states, the magnetization reversal barrier and the magnetic anisotropy parameters. Moreover, the calculated magnetization reversal barriers, U-calc. = 57 K for 1 and U-calc. = 16 K for 2, are in good agreement with the experimental values accentuating the importance of the second coordination sphere on the magnetic properties of SMMs.

Název v anglickém jazyce

The effect of the second coordination sphere on the magnetism of [Ln(NO3)(3)(H2O)(3)]center dot(18-crown-6) (Ln = Dy and Er)

Popis výsledku anglicky

The objective of this work was the exploration of the effect of the second coordination sphere on the magnetic properties of [Ln(NO3)(3)(H2O)(3)](18C6) (Ln = Dy (1) and Er (2)) compounds comprising co-crystallized 18-crown-6 ethers. Both compounds were identified as field-induced single molecule magnets (SMMs) with estimated magnetization reversal barriers U-eff = 66-71 K for 1 and U-eff = 21-24 K for 2. Theoretical calculations with the B3LYP functional revealed substantial change and redistribution of the electrostatic potential upon accounting for the second coordination sphere represented by two 18C6 molecules, which resulted in the change of the crystal-field around metal atoms. As a result, the multireference CASSCF calculations exposed significant impact of the second coordination sphere on the energy splitting of the respective H-6(15/2) (Dy-III) and I-4(15/2) (Er-III) ground states, the magnetization reversal barrier and the magnetic anisotropy parameters. Moreover, the calculated magnetization reversal barriers, U-calc. = 57 K for 1 and U-calc. = 16 K for 2, are in good agreement with the experimental values accentuating the importance of the second coordination sphere on the magnetic properties of SMMs.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

RSC Advances

ISSN

2046-2069

e-ISSN

—

Svazek periodika

9

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

569-575

Kód UT WoS článku

000455485600065

EID výsledku v databázi Scopus

2-s2.0-85059831311