In this work, the structural, electronic, and vibrational properties of L-asparagine were studied using Raman spectroscopy and density functional theory (DFT) calculations. The molecular geometry of zwitterionic L-asparagine (ZWASN) was optimized based on the B3LYP/6-311++G(d,p) basis set. Intramolecular H-bonding in zwitterionic L-asparagine was analyzed using surfaces molecular electrostatic potential (MEP), quantum theory atoms in molecules (QTAIM), reduced density gradient (RDG), non-covalent interaction (NCI), and electron localized functions (ELF) methods. Mulliken atomic charge distribution, HOMO-LUMO energy gap, and other electronic properties were also calculated. Experimental Raman spectra were recorded and interpreted using PED techniques.
| Mualliflar | Holikulov, U.A. |
|---|---|
| Jurnal | O‘zbekiston fizika jurnali |
| Nashr sanasi | 2023-04-03 |
| Jild | 25 |
| Son | 1 |
| Til | Ingliz |
| DOI | 10.52304/.v25i1.405 |
DOI: 10.52304/.v25i1.405 · Maqolaning asl sahifasi
L-аспарагин, цвиттер-ион, водородная связь, спектроскопия КР, метод DFT, L-asparagine, zwitterion, hydrogen bond, Raman spectroscopy, DFT method
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