Synthesis, Single Crystal X-Ray, Hirshfeld Surface Analysis and DFT Calculation Based NBO, HOMO–LUMO, MEP, ECT and Molecular Docking Analysis of N′-[(2,6-Dichlorophenyl)Methylidene]-2-{[3-(Trifluoromethyl)Phenyl]Amino}Benzohydrazide

Suhta, A.; Saral, S.; Çoruh, U.; Karakuş, S.; Vazquez-Lopez, E. M.

doi:10.1134/s0022476624010189

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2024

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Cited by 2 publications

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Synthesis, in-vitro inhibition of cholinesterase and in silico studies of new hydrazide-hydrazones derived from Clopidogrel

Tok,

Çelikçi,

Acar

et al. 2024

Journal of Molecular Structure

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Synthesis, in-vitro inhibition of cholinesterase and in silico studies of new hydrazide-hydrazones derived from Clopidogrel

Tok,

Çelikçi,

Acar

et al. 2024

Journal of Molecular Structure

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Synthesis, spectroscopic, crystal structure, Hirshfeld surface analysis, NBO and DFT calculations of (E)-N-(4-methoxyphenyl)-1-(5-nitro-2-(piperidin-1-yl)phenyl) methanamine

OZSANLI,

AYGUN,

AGAR

et al. 2024

Preprint

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In this investigation, the structure of the new Schiff base (E)-N-(4-methoxyphenyl)-1-(5-nitro-2-(piperidin-1-yl)phenyl)methanimine was studied using experimental methods such as X-ray single crystal analysis, UV-vis and FT-IR spectroscopy. NBO analysis, the FT-IR and UV-Vis calculations were theoretically carried out with the help of B3LYP/DFT. Additionally, the optical properties were investigated through DFT calculations, and the experimental UV-Vis spectrum were related to the HOMO-LUMO transtions. Apart from this, the Molecular Electrostatic Surface Potential and determination of thermodynamic properties for the title compound were done at the same level of theoretical approach. The structural state and crystal packing of the compound were also analyzed by three-dimensional Hirshfeld surfaces, and two-dimensional fingerprint maps.

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Synthesis, Single Crystal X-Ray, Hirshfeld Surface Analysis and DFT Calculation Based NBO, HOMO–LUMO, MEP, ECT and Molecular Docking Analysis of N′-[(2,6-Dichlorophenyl)Methylidene]-2-{[3-(Trifluoromethyl)Phenyl]Amino}Benzohydrazide

Cited by 2 publications

References 55 publications

Synthesis, in-vitro inhibition of cholinesterase and in silico studies of new hydrazide-hydrazones derived from Clopidogrel

Synthesis, in-vitro inhibition of cholinesterase and in silico studies of new hydrazide-hydrazones derived from Clopidogrel

Synthesis, spectroscopic, crystal structure, Hirshfeld surface analysis, NBO and DFT calculations of (E)-N-(4-methoxyphenyl)-1-(5-nitro-2-(piperidin-1-yl)phenyl) methanamine

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