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In this work, di- and tri-substituted thiourea derivatives have been synthesized via a one-pot, three-component reaction from carbon disulfide and aliphatic or aromatic amines using choline chloride-urea deep eutectic solvent as a catalyst in water. Both cyclic and acyclic thiourea derivatives with two or three substituents were synthesized successfully. The reactions were done at 25-100°C, using 5-20 mol% catalyst, in 3-5 h and the GC-Mass yields were between 60% and 95%. All products were characterized using FT-IR, 1H-NMR, 13C-NMR, GC-MS and melting point analyses. The results showed that both water and the DES have important effects on the yield and the rate of this reaction and both of them are necessary to obtain higher yields in less time. The extra experiment, which was designed to study the mechanism of the reaction, showed that an isothiocyanate intermediate was formed in the reaction. Finally, the results showed that by the increase of the amine's nucleophilicity, the reaction occurs faster and gives higher yield. [ABSTRACT FROM AUTHOR]

A simple, efficient, and regiospecific method for the synthesis of dithiocarbamates by the one-pot, three-component Markovnikov addition reaction of an amine, carbon disulfide, and N-vinylpyrrolidone is described. [ABSTRACT FROM AUTHOR]

N-Vinylpyrrolidine reacts with dithiocarbamic acids, generated in situ, to give the target compounds as Markovnikov products. [ABSTRACT FROM AUTHOR]

Highlights: [•] Friedel–Crafts alkylation of N,N-dialkylanilines with nitroalkenes. [•] The reaction is catalyzed by heteropolyphosphotungstic acid (HPW) in water. [•] Theoretical study on the nature of reaction in water is reported. [ABSTRACT FROM AUTHOR]

In this work, we present a computational study on 105 selected organic molecules in order to find suitable candidates for using as thermally activated delayed fluorescent (TADF) emitters in organic light emitting diodes (OLEDs), in the emission range of red light. Based on time-dependent density functional theory (TD-DFT) computations, three promising candidates were found, predicted to have low singlet-triplet splittings, lower than 0.06 eV, and TADF rates of 0.124, 0.154 and 0.231 1/ μs. Then, using an experimental-theory calibration approach, the emission wavelength of the molecules were estimated to be 570, 476, and 623 nm, respectively. For the molecule whose emission wavelength (623 nm) is predicted to be in our desired range, we measured the photoluminescence (PL) spectrum and find out that its emission peak is within the predicted accuracy of the employed method. Moreover, we benchmarked the performance of density functional based tight-binding (DFTB) method for future screening works and find out that, this method is an efficient pre-screening tool, useful in searching for molecules with desired emission wavelengths. Unlabelled Image • Finding three efficient molecules for using as thermally activated delayed fluorescent (TADF) emitters in OLEDs. • The predicted emission peak (experimental-theory approach), is in acceptable agreement with the experimental emission peak. • Density functional based tight-binding method is an efficient pre-screening tool, useful in searching for suitable molecules. [ABSTRACT FROM AUTHOR]