Synthesis, structural determination, Hirshfeld surface analysis, 3D energy frameworks, electronic and (static, dynamic) NLO properties of o-Nitroacetanilide (o-NAA): A combined experimental and quantum chemical study

Boukabcha, Nourdine; Direm, Amani; Drissi, Mokhtaria; Megrouss, Youcef; Khelloul, Nawel; Dege, Necmi; Tuna, Murat; Chouaih, Abdelkader

doi:10.1016/j.inoche.2021.108884

Cited by 8 publications

(1 citation statement)

References 46 publications

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“…Both orbitals named as FMOs. The FMOs energies (E HOMO , E LUMO ) were employed to determine the global chemical reactivity descriptors of the molecule such as the ionization potential electron affinity, the electronegativity, the global hardness, the global softness, the chemical potential, and the electrophilicity index [24][25]. Two important molecular properties, electronegativity and hardness, are useful for interpreting and understanding the stability and reactivity of molecular systems [26].…”

Section: Frontier Molecular Orbital's (Fmos) Studies: Global Reactivi...mentioning

confidence: 99%

Synthesis, Thermal, DFT Calculations, HOMO-LUMO, MEP, and Molecular Docking Analysis of New Derivatives of Imidazolin-4-Ones

Merdja,

Bendeddouche,

Drissi

et al. 2023

Indones. J. Chem.

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This work focuses on synthesizing new imidazolin-4-one derivatives (2a-c), akin to leucettamine B analogs, via microwave-assisted transamination reactions. This reaction was carried out between 3-alkyl-5-dimethylamino-2-thioxo-imidazolidin-4-one (1a-c) and aniline. The structural integrity of the synthesized compounds was confirmed using NMR and MS spectroscopy, and their configurations were validated through DFT calculations. Analyses encompassed molecular electrostatic potential, frontier molecular orbitals, HOMO-LUMO energies, energy band gap, and global chemical reactivity descriptors, providing comprehensive insights into their characteristics. The investigation extended to the biological domain, employing substance activity spectra prediction (PASS) and molecular docking with Autodock Vina4 program. Notably, this holistic assessment aimed to gauge the potential regulatory effect of the compounds on cholesterol. This integrated approach contributes to compound design understanding and potential applications, spanning drug design and broader biomedical contexts.

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Section: Frontier Molecular Orbital's (Fmos) Studies: Global Reactivi...mentioning

confidence: 99%

Synthesis, Thermal, DFT Calculations, HOMO-LUMO, MEP, and Molecular Docking Analysis of New Derivatives of Imidazolin-4-Ones

Merdja,

Bendeddouche,

Drissi

et al. 2023

Indones. J. Chem.

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Degree-based topological indices, quantum computational, molecular docking and biological evaluations of o-nitroacetanilide

Gnanasambandan,

Dhanalakshmi,

Selvaraj

et al. 2024

Inorganic Chemistry Communications

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Experimental and theoretical spectroscopic characterization, Hirshfield surface analysis, TD-DFT calculation, and nonlinear optical properties of (E)-1-[(2,4,6tribromophenyl)diazenyl]-naphthalen-2-ol azo dye

AZAYEZ

Chetioui

Megrouss

et al. 2022

Journal of Molecular Structure

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Synthesis, structural determination, Hirshfeld surface analysis, 3D energy frameworks, electronic and (static, dynamic) NLO properties of o-Nitroacetanilide (o-NAA): A combined experimental and quantum chemical study

Cited by 8 publications

References 46 publications

Synthesis, Thermal, DFT Calculations, HOMO-LUMO, MEP, and Molecular Docking Analysis of New Derivatives of Imidazolin-4-Ones

Synthesis, Thermal, DFT Calculations, HOMO-LUMO, MEP, and Molecular Docking Analysis of New Derivatives of Imidazolin-4-Ones

Degree-based topological indices, quantum computational, molecular docking and biological evaluations of o-nitroacetanilide

Experimental and theoretical spectroscopic characterization, Hirshfield surface analysis, TD-DFT calculation, and nonlinear optical properties of (E)-1-[(2,4,6tribromophenyl)diazenyl]-naphthalen-2-ol azo dye

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