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)

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
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)
Original language description
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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10402 - Inorganic and nuclear chemistry

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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