Structural, electronic and vibrational properties of L-asparagine
| Autor: | U.A. Holikulov |
|---|---|
| Rok vydání: | 2023 |
| Zdroj: | «Узбекский физический журнал». 25 |
| ISSN: | 2181-077X 1025-8817 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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