“…8 inset), the value of eV. suggesting that the TD-DFT functional reproduces the experimental values more accurately 64 , 65 . Figure 8 The relationship of photon energy with direct and indirect electronic transitions for [ThiPy-3,8-Dc] TF .…”
We present here the FT-IR, DFT computation, XRD, optical, and photophysical characterization of a heterocyclic compound with thienopyrimidine and pyran moieties. TD-DFT/DMOl3 and TD-DFT/CASTEP computations were used to study the geometry of isolated and dimer molecules and their optical behavior. The indirect (3.93 eV) and direct (3.29 eV) optical energy bandgaps, HOMO–LUMO energy gap (3.02 eV), and wavelength of maximum absorption (353 nm) were determined in the gas phase with M062X/6-31+G (d, p). A thin film of the studied molecule was studied using XRD, FT-IR, and UV–Vis spectroscopy. The average crystallite size was found as 74.95 nm. Also, the photoluminescence spectroscopy revealed that the compound exhibited different emission bands at the visible range with different intensities depending on the degree of molecular aggregation. For instance, solutions with different concentrations emitted blue, cyan, and green light. On the other hand, the solid-state material produced a dual emission with comparable intensities at λmax = 455, 505, and 621 nm to cover the entire visible range and produce white emission from a single material with CIE coordinates of (0.34, 0.32) that are very similar to the ideal pure white light. Consequently, these findings could lead to the development of more attractive new luminous materials.
“…8 inset), the value of eV. suggesting that the TD-DFT functional reproduces the experimental values more accurately 64 , 65 . Figure 8 The relationship of photon energy with direct and indirect electronic transitions for [ThiPy-3,8-Dc] TF .…”
We present here the FT-IR, DFT computation, XRD, optical, and photophysical characterization of a heterocyclic compound with thienopyrimidine and pyran moieties. TD-DFT/DMOl3 and TD-DFT/CASTEP computations were used to study the geometry of isolated and dimer molecules and their optical behavior. The indirect (3.93 eV) and direct (3.29 eV) optical energy bandgaps, HOMO–LUMO energy gap (3.02 eV), and wavelength of maximum absorption (353 nm) were determined in the gas phase with M062X/6-31+G (d, p). A thin film of the studied molecule was studied using XRD, FT-IR, and UV–Vis spectroscopy. The average crystallite size was found as 74.95 nm. Also, the photoluminescence spectroscopy revealed that the compound exhibited different emission bands at the visible range with different intensities depending on the degree of molecular aggregation. For instance, solutions with different concentrations emitted blue, cyan, and green light. On the other hand, the solid-state material produced a dual emission with comparable intensities at λmax = 455, 505, and 621 nm to cover the entire visible range and produce white emission from a single material with CIE coordinates of (0.34, 0.32) that are very similar to the ideal pure white light. Consequently, these findings could lead to the development of more attractive new luminous materials.
“…To get a better understanding of the nature of intermolecular interactions, the TDDFT/ DMOl 3 approach was used on the examined compounds and their dimers [39][40][41]. Table 1.…”
Section: Before Modeling Isolated Molecules [Acfh] and [Ndacf]mentioning
Fabrication of dye thin films is accomplished through physical vapor deposition with a thickness of 150 ± 5 nm. Kinetically, the reduction of permanganate ion as a multi-equivalent oxidant by acriflavine hydrochloride (ACFH) in a neutral medium has been studied spectrophotometrically. In the presence of a pseudo-first-order reaction, the experimental results suggest fractional first-order kinetics in [ACFH] and a first-order dependency in [MnO4-]. The spectroscopic identification of intermediate species involving complexes of Mn (V) coordination has been examined along with a unique nitro-derivative-ACF (NDACF) synthesis. Based on the estimated activation values, which are in great agreement with the kinetic data obtained, oxidation reaction mechanism was postulated and described. The data exactly determine that ΔEgOpt the amount decreases from 1.566 eV for [ACFH]TF to 1.36 eV for [NDACF]TF for isolated molecules in the gaseous state utilizing TD-DFT model, HOMO and LUMO calculation. The improvements in kinetical and optical properties were achieved, and it is promising to use [NDACF]TF as solar cell application.
“…This reaction is fast and e cient and the products are easily synthesized in high isolated yields using copper(I) as the catalyst 21 . 1,2,3-Triazolea are signi cant due to their valuable properties as antiplatelet 22 , dye 23 , antioxidant 24,25 , antimicrobial [26][27][28] , and anticancer [29][30][31] . On the other hand, quinazolinone and its derivatives have shown vast biological properties, such as anticonvulsant 32 , anticancer [33][34][35] , and antibacterial 36,37 properties.…”
In this pared, an efficient method is introduced for the synthesis of 3-alkyl-2-(((4-(2-oxopropyl)-1H-1,2,3-triazol-1-yl)alkyl)thio)-2,3-dihydroquinazolin-4(1H)-one derivatives. These novel products have both 1,2,3-triazole and quinazolinone in their structures. For the synthesis of these products, a novel catalyst is designed, synthesized, and characterized by the immobilization of copper onto modified magnetic iron oxide. The catalyst (denoted: Cu@Py-Oxa@SPION) was characterized by several characterization techniques. As an advantage, the catalyst is highly recoverable and its activity has not decreased after 7 sequential runs. The method is very efficient for the synthesis of the products in high isolated yields under mild reaction conditions in a green solvent. The scope of the method is broad and several examples were successfully synthesized using starting materials with different functional groups.
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