Azobenzene-Iron(III)porphyrin Hybrid Composite as a Light-Driven Molecular Spin Regulator: Some Promising Insights from DFT
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F21%3A00548717" target="_blank" >RIV/61388963:_____/21:00548717 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15640/21:73611137
Result on the web
<a href="https://doi.org/10.1021/acs.chemmater.1c02883" target="_blank" >https://doi.org/10.1021/acs.chemmater.1c02883</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.chemmater.1c02883" target="_blank" >10.1021/acs.chemmater.1c02883</a>
Alternative languages
Result language
angličtina
Original language name
Azobenzene-Iron(III)porphyrin Hybrid Composite as a Light-Driven Molecular Spin Regulator: Some Promising Insights from DFT
Original language description
The photo-isomerization of azobenzene (AZB) provides the essential stimulation for the controlled regulation of spin-crossover in the iron(III)porphyrin complex. We have performed theoretical simulations to predict the strategic design of a modular material via attachment of azobenzene to the iron(III) center. The light-induced isomerization of azobenzene triggers a cascade of electronic changes resulting from a low to a high-spin transition in the electronic configurations of Fe(III) ions. In principle, the successive conformational changes in AZB exert considerable distortion on the iron coordination sphere, subsequently changing the crystal field splitting pattern. The light-induced rotatory motion of AZB is the necessary driving force to manipulate the spin state of the Fe(III) ion. The density functional theory-based calculations on the 2D extended porphyrin array and its coupling to AZB molecules affirm considerable changes in the electronic properties of the system. The consequence of light-induced isomerization in azobenzene effectively modulates the electronic transport behavior of the system in the two different spin states. This was checked through the calculations of transmission, conductance, and IV characteristics. The comprehensive spectral simulations manifest a reasonable correlation to the predicted spin crossover in the system, with clear evidence provided by the transport properties.
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/GX19-27454X" target="_blank" >GX19-27454X: Control of electronic properties of metal-containing molecules through their noncovalent interactions with solvents, ligands and 2D nanosystems</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemistry of Materials
ISSN
0897-4756
e-ISSN
1520-5002
Volume of the periodical
33
Issue of the periodical within the volume
22
Country of publishing house
US - UNITED STATES
Number of pages
14
Pages from-to
8786-8799
UT code for WoS article
000753951600022
EID of the result in the Scopus database
2-s2.0-85119050882