3919-81-1Relevant articles and documents
Synthesis and DFT calculations of linear and nonlinear optical responses of novel 2-thioxo-3-N,(4-methylphenyl) thiazolidine-4 one
Baroudi,Argoub,Hadji,Benkouider,Toubal,Yahiaoui,Djafri
, p. 310 - 325 (2020)
The aim of this work is to present results of both experimental and theoretical studies of 2–thioxo–3–N, (4–methylphenyl) thiazolidine–4–one. In this paper, we present the chemical synthesis of 2–thioxo–3–N, (4–methylphenyl) thiazolidine 4–one followed by spectroscopy study. The applying of 1H and 13C nuclear magnetic resonance (NMR), ultraviolet–visible (UV–vis) spectroscopy, performed its structural characterization. UV–vis measurements showed absorption between 250 and 350 nm. The optical gap energy is calculated using the Tauc method, which comes out to be around 3.91 eV. Density functional theory (DFT) computations were adopted for the geometry optimization of this compound and to evaluate their static polarizability (the mean polarizability (Formula presented.) and the polarizability anisotropy (Formula presented.)) and static first hyperpolarizability (the electric field–induced second harmonic generation (EFISHG) (Formula presented.) and the hyper–Rayleigh scattering (HRS) (Formula presented.)) using several functionals. These static electrical properties are studied in detail. An inverse relation between the first hyperpolarizability and the HOMO–LUMO gap has been obtained for the 2–thioxo–3–N, (4–methylphenyl) thiazolidine–4–one. Based on these results, we can conclude that the synthesized molecule is considered as a good candidate for optoelectronic device applications.
Synthesis, characterization and DFT calculations of linear and NLO properties of novel (Z)-5-benzylidene-3-N(4-methylphenyl)-2-thioxothiazolidin-4-one
Bensafi,Hadji,Yahiaoui,Argoub,Hachemaoui,Kenane,Baroudi,Toubal,Djafri,Benkouider
, p. 645 - 663 (2021/07/26)
In the present investigation, we report a combined experimental and theoretical study of (Z)-5-benzylidene-3-N(4-methylphenyl)-2-thioxothiazolidin-4-one synthesized by the Knoevenagel condensation of rhodanine with an aromatic aldehyde in good to excellent yields. A variety of physicochemical techniques were employed for characterization of the synthesized compound including 1H and 13C nuclear magnetic resonance (NMR), scanning electron microscopy (SEM), energy dispersive X-Ray analysis (EDX) and ultraviolet–visible (UV–VIS) spectroscopy. The geometry optimization, frontier molecular orbital energies and the energy gap of the title compound in the ground state have been investigated with density functional theory (DFT) method at different functionals (B3LYP, CAM-B3LYP, M05-2X, PBE0, and ωB97X-D) in conjunction with different basis sets. We also calculate their dipole moment, linear polarizability, and first hyperpolarizability to elucidate the nonlinear optical (NLO) activity. The HOMO–LUMO energy gap obtained from the PBE0 functional agrees with the experimental data deduced from the UV–VIS measurement. The resulting compound shows a high hyper-Rayleigh scattering (HRS) first hyperpolarizability, which makes it suitable for optoelectronic and optical devices.
Quinolinone compound and application thereof
-
Paragraph 0056; 0081-0082; 0085-0086, (2020/07/12)
The invention discloses a quinolinone compound containing rhodanine and similar fragments thereof and pharmaceutically acceptable salts thereof, and relates to the technical field of organic chemistry. The quinolinone compound is shown as general formula I in the specification, wherein substituent groups R1, X and R2 have meanings given in the specification. The invention also relates to application of the compound shown as the general formula I and the pharmaceutically acceptable salts thereof in preparing medicines for treating diseases caused by abnormal expression of IDO, in particular toapplication in preparing medicines for treating and/or preventing cancers.
