Pyridyl-benzimidazole derivatives decorated with phenylazo substituents and their low-spin iron( II ) complexes: a study of the synthesis, structure and photoisomerization
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26620%2F23%3APU147890" target="_blank" >RIV/00216305:26620/23:PU147890 - isvavai.cz</a>
Alternative codes found
RIV/61989592:15310/23:73621962
Result on the web
<a href="https://pubs.rsc.org/en/content/articlelanding/2023/NJ/D2NJ04774H" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2023/NJ/D2NJ04774H</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/D2NJ04774H" target="_blank" >10.1039/D2NJ04774H</a>
Alternative languages
Result language
angličtina
Original language name
Pyridyl-benzimidazole derivatives decorated with phenylazo substituents and their low-spin iron( II ) complexes: a study of the synthesis, structure and photoisomerization
Original language description
A series of phenylazo-substituted derivatives of pyridyl-benzimidazoles L1–L5 has been synthesized via a modified Mills reaction and their structural, spectral and photoswitching properties were investigated. NMR spectroscopy and single-crystal X-ray diffraction analysis of the desired compounds confirmed their E conformation. The light-induced E 2 Z (also called trans 2 cis) isomerization was monitored using UV-VIS and 1 H NMR spectroscopy that revealed a reversible photochromic behavior governed by first-order kinetics. State-of-the-art meta-dynamics simulations (iMTD-GC) and ab initio calculations (CASSCF-NEVPT2 and STEOM-DLPNO-CCSD) made the analysis of the electronic structures of ligands possible, which helped to explain the bland E-to-Z conversion of L1 and pronounced switching of L2– L5 ligands. Furthermore, the computational studies identified the active wavelengths of E-to-Z conversion and allowed assessing the mechanisms of photoisomerization. Additionally, ligands L1 and L2 were used for the preparation of four ferrous coordination compounds C1–C4 in which the structural and magnetic investigations confirmed the permanent low-spin state and diamagnetic behavior in the solid state. On the other hand, dissolved compounds C1 and C2 are high-spin at room temperature and their blue light irradiation causes the decomplexation instead of the desired E-to-Z isomerization.
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/GA22-23760S" target="_blank" >GA22-23760S: Sublimable Single-Molecule-Magnets for Preparation of Nanostructured Thin Films</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2023
Confidentiality
C - Předmět řešení projektu podléhá obchodnímu tajemství (§ 504 Občanského zákoníku), ale název projektu, cíle projektu a u ukončeného nebo zastaveného projektu zhodnocení výsledku řešení projektu (údaje P03, P04, P15, P19, P29, PN8) dodané do CEP, jsou upraveny tak, aby byly zveřejnitelné.
Data specific for result type
Name of the periodical
NEW JOURNAL OF CHEMISTRY
ISSN
1144-0546
e-ISSN
1369-9261
Volume of the periodical
47
Issue of the periodical within the volume
3
Country of publishing house
GB - UNITED KINGDOM
Number of pages
10
Pages from-to
1488-1497
UT code for WoS article
000901500700001
EID of the result in the Scopus database
2-s2.0-85144759080