Issue |
BIO Web Conf.
Volume 130, 2024
International Scientific Conference on Biotechnology and Food Technology (BFT-2024)
|
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Article Number | 06006 | |
Number of page(s) | 14 | |
Section | Chemical Technology and Biotechnology | |
DOI | https://doi.org/10.1051/bioconf/202413006006 | |
Published online | 09 October 2024 |
Features of the 4-dimethylaminobenzoylhydrazone ethyl ester of 2.4-dioxopentanoic acid
1 Bukhara State University, M. Ikbol 11, Bukhara, 200117, Uzbekistan
2 Institute of Bioorganic Chemistry, Uzbekistan Academy of Sciences, M. Ulugbek Str., 83, Tashkent, 100125, Uzbekistan
3 Bukhara State Medical Institute named after Abu Ali ibn Sina, 200118, Gijduvan str., 23, Bukhara, Uzbekistan
* Corresponding author: b.ganiyev1990@gmail.com
The composition and structure of 4-dimethylaminobenzoylhydrazone ethyl ester of 2,4-dioxopentanoic acid (I) were established by elemental analysis, IR and 1H-NMR spectroscopy. The resulting ligand single crystals were studied by X-ray diffraction analysis. Thus, as a result of IR, NMR-1Н, and X-ray studies, it was found that the compound I in the solid state is in the pyrazoline ring IC. In the crystal structure, the organic molecules are linked with the intermolecular O–H···O, C–H···O hydrogen bonds as well as C–H··· π and π−π interactions which form 3D crystal structures and ensure the lattice stability. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing stem from H…H (58.2%), H…O/O…H (19.5%) and H…C/C…H (14.9%) interactions. Energy framework calculations reveal a significant contribution of dispersion energy. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy gap is 4.522 eV.
© The Authors, published by EDP Sciences, 2024
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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