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- W4313887512 abstract "The aim of this research is to synthesize symmetric azine using microwave irradiation. The symmetrical azine, 1,2-bis(4-methoxybenzylidene)hydrazine (abbreviated as B4MbH) was synthesised and characterised using FT-IR, 1H NMR, and 13C NMR spectroscopic techniques. X-ray diffraction (XRD) analysis permits us to define the crystal structure of our organic material. Intermolecular interactions were studied quantitatively with the help of three-dimensional Hirshfeld surfaces (3D-HS) and a two-dimensional fingerprint plots. Interaction energies and energy frames were calculated and discussed. Using quantum computations and the DFT technique, AIM and NCI-RDG were conducted,topological ELF and LOL and vibrational parameters were determined. A molecular docking study and in silico ADMET study were done to figure out the pharmacokinetic properties of B4MbH." @default.
- W4313887512 created "2023-01-10" @default.
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- W4313887512 date "2023-04-01" @default.
- W4313887512 modified "2023-10-06" @default.
- W4313887512 title "Microwave assisted synthesis, vibrational spectra, Hirshfeld surface and interaction energy, DFT, topology, in silico ADMET and molecular docking studies of 1,2-bis(4-methoxybenzylidene)hydrazine" @default.
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- W4313887512 doi "https://doi.org/10.1016/j.molstruc.2023.134946" @default.
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