Are Inorganic Single-Molecule Magnets a Possibility? A Theoretical Insight into Dysprosium Double-Deckers with Inorganic Ring Systems
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F19%3A73598083" target="_blank" >RIV/61989592:15310/19:73598083 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/10.1021/acs.inorgchem.9b02039" target="_blank" >https://pubs.acs.org/doi/10.1021/acs.inorgchem.9b02039</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.inorgchem.9b02039" target="_blank" >10.1021/acs.inorgchem.9b02039</a>
Alternative languages
Result language
angličtina
Original language name
Are Inorganic Single-Molecule Magnets a Possibility? A Theoretical Insight into Dysprosium Double-Deckers with Inorganic Ring Systems
Original language description
Computational studies of sandwich dysprosium double-decker complexes [Dy(L)(2)](+/3+) as candidates for single-ion magnets with several inorganic aromatic ring systems (P-5(-), N-5(-), B3N3H6, B3P3H6, B3S3H3) have been performed. The molecular structures were optimized with the TPSSh functional, and the ground state properties were investigated with the complete active space SCF method (CASSCF) complemented by the dynamic correlation dressed correction (DCD-CAS(2)) or NEVPT2. Besides the evaluation of the magnetic moment blocking barrier, the impact of the molecular vibration on the relaxation of magnetization was also inspected. We were able to make predictions about the performance of those molecules as single-molecule magnets, where estimated effective energy barrier, U-eff, values are as high as 1475 K in the case of [Dy(N-5)(2)](-), which is the most anisotropic complex from our choice of studied compounds, making them a potentially very effective carbon-free alternative to organometallic double-decker dysprosocenium high-temperature single-molecule magnets.
Czech name
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Czech description
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Classification
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
Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
INORGANIC CHEMISTRY
ISSN
0020-1669
e-ISSN
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Volume of the periodical
58
Issue of the periodical within the volume
20
Country of publishing house
US - UNITED STATES
Number of pages
12
Pages from-to
14046-14057
UT code for WoS article
000492117900054
EID of the result in the Scopus database
2-s2.0-85073154301