New Candy-Shaped Hexanuclear CoII 2CoIII 2Gd2 Aggregate: Synthesis, Structures, and Magnetic Performance for Magnetocaloric Effect and Theoretical Understanding
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F24%3A73627682" target="_blank" >RIV/61989592:15310/24:73627682 - isvavai.cz</a>
Result on the web
<a href="https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.4c00198" target="_blank" >https://pubs.acs.org/doi/epdf/10.1021/acs.cgd.4c00198</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.cgd.4c00198" target="_blank" >10.1021/acs.cgd.4c00198</a>
Alternative languages
Result language
angličtina
Original language name
New Candy-Shaped Hexanuclear CoII 2CoIII 2Gd2 Aggregate: Synthesis, Structures, and Magnetic Performance for Magnetocaloric Effect and Theoretical Understanding
Original language description
The hexanuclear cobalt(II/III)-gadolinium(III) coordination aggregate [(Co2Co2Gd2)-Co-II-Gd-III(L)(2)(mu(3)-OMe)(2)(Me3CCOO)(8)]<middle dot>H2O (1) has been synthesized and characterized, and structural analysis has been performed via single-crystal X-ray diffraction analysis. The bridging and aggregating potential of the deprotonated form of 3-[(2-hydroxy-3-methoxy-benzylidene)-amino]-propane-1,2-diol (H3L) toward cobalt and gadolinium ions was scrutinized during a coordination-driven cleavage of [Co-2(mu-OH2)(O2CCMe3)(4)(HO2CCMe3)(4)] (Co-2-Piv) by Gd(NO3)(3)<middle dot>6H(2)O in methanol and a characteristic rearrangement of pivalate ions from Co-2-Piv only. Thus, atom economy was preserved with respect to the pivalate ions as no outside addition was needed. The Co2Gd2 dicubane core of the aggregate was diagonally capped by two distorted trigonal bipyramid Co-II centers (tau(5) value of 0.617) to provide a unique candy-shaped (Co2Co2Gd2)-Co-II-Gd-III complex. Complex 1 behaves like a paramagnet comprising weak antiferromagnetic exchange between adjacent Co-II and Gd-III ions. The magnetization changes significantly below 10 K depending on the magnetic field and temperature. Complex 1 shows a magnetocaloric effect with the maximum entropy change (-Delta S-m) of 12.75 J kg(-1) K-1 at 3 K for Delta H = 70 kOe. DFT- and CASSCF-based analyses impart detailed insights into the electronic structure and observed magnetic properties. Theoretical calculations corroborate the experimental findings.
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
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
CRYSTAL GROWTH & DESIGN
ISSN
1528-7483
e-ISSN
1528-7505
Volume of the periodical
24
Issue of the periodical within the volume
9
Country of publishing house
US - UNITED STATES
Number of pages
11
Pages from-to
3899-3909
UT code for WoS article
001242217000001
EID of the result in the Scopus database
2-s2.0-85191992255