AI Article Synopsis
- The crystal structure of the compound 4-[(di-p-tolyl-amino)benzylidene]-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-yl)-imine (-PPL9) was successfully determined using X-ray diffraction, revealing its specific monoclinic crystal configuration.
- Weak C-H⋯N hydrogen bonds were identified as the primary intermolecular interactions in the PPL9 crystal, analyzed using Hirshfeld surface techniques.
- The study indicated that through CSA protonation, structural adjustments led to changes in absorption spectra, highlighting the imine's potential for applications in optoelectronics, with findings supported by various spectroscopic methods.
Article Abstract
The crystal structure was determined for the first time for 4-[(di-p-tolyl-amino)benzylidene]-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-yl)-imine (-PPL9) by X-ray diffraction. The imine crystallized in the monoclinic P2/n space group with a = 18.9567(7) Å, b = 6.18597(17) Å, c = 22.5897(7) Å, and β = 114.009(4)°. Intermolecular interactions in the PPL9 crystal were only weak C-H⋯N hydrogen bonds investigated using the Hirshfeld surface. The electronic and geometric structure of the imine were investigated by the density functional theory and the time-dependent density-functional theory. The properties of the imine in neutral and protonated form with camforosulphonic acid (CSA) were investigated using cyclic voltammetry, UV-vis and H NMR spectroscopy. Theoretical and experimental studies showed that for the 1:1 molar ratio the protonation occured on nitrogen in pyridine in the PPL9 structure, as an effect of Brönsted acid-base interactions. Thermographic camera was used to defined defects in constructed simple devices with ITO/PPL9 (or PPL9:CSA)/Ag/ITO architecture. In conclusion, a thermally stable imine was synthesized in crystalline form and by CSA doping, a modification of absorption spectra together with reduction of overheating process was observed, suggesting its potential application in optoelectronics.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8070542 | PMC |
| http://dx.doi.org/10.3390/ma14081952 | DOI Listing |
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