Raman spectra of pure ethyl acetoacetate were obtained at room temperature and atmospheric pressure. The experimental and computational Raman spectra were compared, and PED (Potential Energy Distribution) analyses were performed. Quantum-chemical calculations were used to analyze the various cluster formations of ethyl acetoacetate with chloroform. These interactions were confirmed by semi-empirical calculations, which also studied the interactions and spectral manifestations within complexes of ethyl acetoacetate + chloroform using semi-empirical methods. Hydrogen bond energies corresponding to each interaction were calculated through atoms-in-molecules (AIM) analysis of the molecules. Structural parameters of the molecules, molecular electrostatic potential (MEP), electronic properties, and reactivity were analyzed by examining the boundary molecular orbitals, namely the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO). Quantum chemical parameters such as Mulliken atomic charges, reduced density gradient (RDG), non-covalent interactions (NCI) were analyzed using the DFT method.
| Mualliflar | A. Jumabayev, A Absanov, L. Bulavin, Z. Ernazarov, U. (U) Jurayev, A. Safarov, A. Boliyev, M. Usmanov |
|---|---|
| Jurnal | Samarqand davlat universiteti ilmiy tadqiqotlar axborotnomasi |
| Nashr sanasi | 2026-07-01 |
| Jild | 2 |
| Son | 3 |
| Betlar | 5-17 |
| DOI | 10.59251/2181-3973.2025.v1.138.1.3987 |
DOI: 10.59251/2181-3973.2025.v1.138.1.3987 · Maqolaning asl sahifasi
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