First step in preparation of multifunctional spin crossover material based on Fe(II) complex of cyclam-based ligand. Magnetism and DFT studies
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F19%3A73598090" target="_blank" >RIV/61989592:15310/19:73598090 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0020169319302488" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0020169319302488</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.ica.2019.05.020" target="_blank" >10.1016/j.ica.2019.05.020</a>
Alternative languages
Result language
angličtina
Original language name
First step in preparation of multifunctional spin crossover material based on Fe(II) complex of cyclam-based ligand. Magnetism and DFT studies
Original language description
With the aim to make the first step in preparation of magnetic multifunctional material combining spin crossover (SCO) together with single-molecule magnet (SMM) properties in one molecule (polynuclear complex), a specially designed ligand L-NH2 (1,8-bis(4-aminobenzyl)-4,11-bis(pyridin-2-ylmethyl)-1,4,8,11-tetra-azacyclotetradecane) was synthesized. It contains (i) macrocyclic cyclam core substituted with two 2-pyridylmethyl pendant arms suitable for complexation of Fe(II), because such system was previously proven to provide SCO, and (ii) two p-aminobenzyl pendant arms introducing NH2 groups suitable for consequent attachment of SMM molecule (e.g. transformation to functional groups for selective complexation of other metals). Furthermore, Fe(II) complex [Fe(L-NH2)]Cl-2 center dot 2.5H(2)O was prepared and characterized. Unfortunately, according to the magnetic measurements, SCO behavior was not observed and the complex remained in high-spin state with relatively high magnetic anisotropy (D = -17.7 cm(-1), E/D = 0.31). This magnetic behavior was rationalized by the DFT computational study, which identified high-spin state as preferential for prepared complex in contrast to other structurally similar SCO systems with low-spin state preference. The most probable reason behind this difference appeared to be the electron-withdrawing effect of benzyl groups providing weaker ligand field of macrocyclic nitrogen donor atoms.
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
<a href="/en/project/GA17-08992S" target="_blank" >GA17-08992S: Magnetically multifunctional molecular materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
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
INORGANICA CHIMICA ACTA
ISSN
0020-1693
e-ISSN
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Volume of the periodical
495
Issue of the periodical within the volume
SEP
Country of publishing house
CH - SWITZERLAND
Number of pages
7
Pages from-to
"118921-1"-"118921-7"
UT code for WoS article
000481728800002
EID of the result in the Scopus database
2-s2.0-85067232926