Experimental and computational studies on the synthesis and structural characterization of 2-(4-chlorophenoxy)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

Sallam, Hamdi Hamid; Mohammed, Yasser Hussein Eissa; Al-Ostoot, Fares Hezam; Akhileshwari, P.; Sridhar, M. A.

doi:10.1016/j.molstruc.2021.131588

Cited by 3 publications

(2 citation statements)

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“…The nucleophilic or electrophilic reaction sites were determined by the different colors on the ESP map. 37 The ESP of the studied compound (Figure 5a,b) showed the maximum electron deficiency around the electrophilic site NH 3 + group. Compared with PdEA, the charge density of MlEA was more confined around the oxygen atoms, becoming yellow and fuzzy, while the positive ESP was confined around the nitrogen atoms of the molecules.…”

Section: ■ Results and Discussionmentioning

confidence: 89%

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Regulating the Intermolecular Hydrogen Bond to Realize Directional Dimension Reduction of Lead Iodide Perovskite toward Low-Dimensional Photovoltaics

et al. 2022

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A low-dimensional organic amine lead halide perovskite is an attractive semiconductor material that has potential application prospects in photovoltaics, light-emitting diodes, detectors, X-ray imaging, and other fields. It has been reported that the photoelectric properties of low-dimensional perovskite can be controlled by adjusting the chain length of organic ammonium, the ratio of precursor components, and van der Waals interaction between amine molecules. Herein, we report the successful synthesis of low-dimensional perovskite (PdEA)PbI 4 (PdEA = piperidine ethylammonium) and (MlEA)PbI 4 (MlEA = morpholine ethylammonium) single crystals by regulating the intermolecular hydrogen bond of organic ammonium ligands. The two-dimensional (2D) layered structure (PdEA)PbI 4 single crystal with a fluorescence reflection peak at 563 nm was produced by the reaction of PdEA with PbO in a concentrated hydroiodic acid aqueous solution. Differently, the (MlEA)PbI 4 single crystal prepared by replacing MlEA with PdEA presents a one-dimensional (1D) rod structure, and its fluorescence reflection peak is located at 531 nm. The optical bandgaps of (PdEA)PbI 4 and (MlEA)PbI 4 perovskite films were about 2.16 and 2.33 eV, respectively. Low-dimensional perovskite solar cells with 2D (PdEA)PbI 4 and 1D (MlEA)PbI 4 of perovskite films yielded efficiencies of 1.18 and 1.52%, respectively.

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Section: ■ Results and Discussionmentioning

confidence: 89%

“…to the deepest blue maximum electron deficiency (0.35 a.u). The nucleophilic or electrophilic reaction sites were determined by the different colors on the ESP map . The ESP of the studied compound (Figure a,b) showed the maximum electron deficiency around the electrophilic site NH 3 + group.…”

Section: Resultsmentioning

confidence: 99%

Regulating the Intermolecular Hydrogen Bond to Realize Directional Dimension Reduction of Lead Iodide Perovskite toward Low-Dimensional Photovoltaics

et al. 2022

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Synthesis, elucidation, DFT computations, Hirshfeld surface analysis and docking study of 6-chloro-3-[(4-fluoro-phenoxy)methyl][1, 2, 4]triazolo[4,3-b]pyridazine against fungi pathogen

Sallam

Mohammed

Al-Ostoot³

et al. 2022

Molecular Crystals and Liquid Crystals

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Synthesis, characterization, and theoretical investigation of 4-chloro-6(phenylamino)-1,3,5-triazin-2-yl)asmino-4-(2,4-dichlorophenyl)thiazol-5-yl-diazenyl)phenyl as potential SARS-CoV-2 agent

Eno

Louis

Unimuke

et al. 2022

Physical Sciences Reviews

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The synthesis of 4-chloro-6(phenylamino)-1,3,5-triazin-2-yl)amino-4-(2,4 dichlorophenyl)thiazol-5-yl-diazenyl)phenyl is reported in this work with a detailed structural and molecular docking study on two SARS-COV-2 proteins: 3TNT and 6LU7. The studied compound has been synthesized by the condensation of cyanuric chloride with aniline and characterized with various spectroscopic techniques. The experimentally obtained spectroscopic data has been compared with theoretical calculated results achieved using high-level density functional theory (DFT) method. Stability, nature of bonding, and reactivity of the studied compound was evaluated at DFT/B3LYP/6-31 + (d) level of theory. Hyper-conjugative interaction persisting within the molecules which accounts for the bio-activity of the compound was evaluated from natural bond orbital (NBO) analysis. Adsorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) properties of the experimentally synthesized compound was studied to evaluate the pharmacological as well as in silico molecular docking against SARS-CoV-2 receptors. The molecular docking result revealed that the investigated compound exhibited binding affinity of −9.3 and −8.8 for protein 3TNT and 6LU7 respectively. In conclusion, protein 3TNT with the best binding affinity for the ligand is the most suitable for treatment of SARS-CoV-2.

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Experimental and computational studies on the synthesis and structural characterization of 2-(4-chlorophenoxy)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

Cited by 3 publications

References 39 publications

Regulating the Intermolecular Hydrogen Bond to Realize Directional Dimension Reduction of Lead Iodide Perovskite toward Low-Dimensional Photovoltaics

Regulating the Intermolecular Hydrogen Bond to Realize Directional Dimension Reduction of Lead Iodide Perovskite toward Low-Dimensional Photovoltaics

Synthesis, elucidation, DFT computations, Hirshfeld surface analysis and docking study of 6-chloro-3-[(4-fluoro-phenoxy)methyl][1, 2, 4]triazolo[4,3-b]pyridazine against fungi pathogen

Synthesis, characterization, and theoretical investigation of 4-chloro-6(phenylamino)-1,3,5-triazin-2-yl)asmino-4-(2,4-dichlorophenyl)thiazol-5-yl-diazenyl)phenyl as potential SARS-CoV-2 agent

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