Spectral investigation, TD-DFT study, Hirshfeld surface analysis, NCI-RDG, HOMO-LUMO, chemical reactivity and NLO properties of 1-(4-fluorobenzyl)-5 …

N Boukabcha, A Benmohammed… - Journal of Molecular …, 2023 - Elsevier
In a previous study, the 1-(4-fluorobenzyl)-5-bromolindolin-2, 3‑dione (FBID) molecule was
synthesized by adding isatin and K 2 CO 3 to acetonitrile, followed by the addition of 4 …

Synthesis, spectroscopic, crystallographic, quantum and molecular docking investigations of cis-4, 5-diphenylimidazolidine-2-thione

AS Faihan, RH AlShammari, M Ashfaq… - Journal of Molecular …, 2023 - Elsevier
We present the synthesis and characterization of stereoselective thione. The synthetic
procedure includes readily available starting materials and minimum side products. The …

Synthesis, crystallographic and spectroscopic investigation, chemical reactivity, hyperpolarizabilities and in silico molecular docking study of (Z)-2N-(tert‑butylimino) …

FZ Boudjenane, F Triki-Baara, N Boukabcha… - Journal of Molecular …, 2023 - Elsevier
This study presents the results related to the synthesis of (Z)-2N-(tert‑butylimino)-3N'-(4-
methoxyphenyl) thiazolidin-4-one (TMTh) and its characterization by X-ray diffraction and …

Study on the Reaction Path of -CH3 and -CHO Functional Groups during Coal Spontaneous Combustion: Quantum Chemistry and Experimental Research

L Zhang, Y Han, D Xu, Q Jiang, H Xin, C Fu, W He - Energies, 2022 - mdpi.com
Coal spontaneous combustion (CSC) is a disaster that seriously threatens safe production in
coal mines. Revealing the mechanism of CSC can provide a theoretical basis for its …

Synthesis, crystal structure, Hirshfeld surface, energy framework, NCI-RDG, theoretical calculations and molecular docking of (Z) 4, 4′-bis [-3-N-ethyl-2-N' …

ZD Benyahlou, FT Baara, S Yahiaoui… - Journal of Molecular …, 2023 - Elsevier
The current study focuses first on the synthesis of a new organic heterocyclic compound.
The (Z) 4, 4′-bis [-3-N-ethyl-2-N'-(phenylimino) thiazolidin-4-one] methane (2-EPTh) was …

Design, Synthesis, characterization, NCI-RDG, Hirshfield surface analysis, chemical reactivity and quantum chemical calculations of Z-3-N-ethyl-2-N-[(2 …

L Bensassi, F Triki-Baara, Y Megrouss, K Drim… - Journal of Molecular …, 2025 - Elsevier
This study examines a newly synthesized organic heterocyclic compound,(Z-3-N-ethyl-2-N-
[(2-methoxyphenyl) imino] thiazolidin-4-one), called NEMPIT. X-ray diffraction, FT-IR …

Investigation of NLO properties and molecular docking of 3, 5-dinitrobenzoic acid with some benzamide derivatives

N Benhalima, F Khelfaoui, FY Cherif… - International Journal …, 2024 - World Scientific
The linear and nonlinear optical (NLO) properties of 3, 5-dinitrobenzoic acid and some
benzamide derivatives are determined using density functional theory. The B3LYP levels …

Investigation of a New Benzo Imidazothiazole Derivative and Their Inhibition Activity Against Myeloid Leukemia 1 (Mcl-1): Synthesis, Single-Crystal X-Ray Structure, In …

K Drim, H Khaldi, Y Megrouss, M Azayez… - Journal of Molecular …, 2024 - Elsevier
This work reports the synthesis of benzo [4, 5] imidazo [1, 2-c] thiazole-1 (3H)-thione, a novel
benzamide azole derivative, abbreviated (BIThZThN). Using single crystal X-ray diffraction …

Synthesis, SC-XRD structure, spectroscopy, intermolecular interactions, DFT/TD-DFT investigation, and (static, dynamic) NLO properties of (2E, 5Z)-3-(4-fluorophenyl) …

N Kheddam, A Djafri, Y Megrouss, R Rahmani… - Journal of Molecular …, 2024 - Elsevier
This paper describes the synthesis of a novel fluorine-substituted thiazolidin-4-one
compound,(2E, 5Z)-3-(4-fluorophenyl)-2-(4-fluorophenylimino)-5-((E)-3-(2-nitrophenyl) …

Synthesis, Structure, DFT Investigation, and In Silico Anticancer Activity of N‐(4‐Methoxyphenyl)‐N′‐Methyl Thiourea

N Benharkat, FT Baara, A Chouaih, Ş Atalay… - …, 2025 - Wiley Online Library
Abstract The molecule of N‐(4‐methoxyphenyl)‐N′‐methyl thiourea (NMTU) was
synthesized and characterized through FT‐IR, UV–vis, and 1H, 13C NMR analyses. Its …