| Autor: |
M. Lawrence, E. Isac Paulraj, P. Rajesh |
| Jazyk: |
angličtina |
| Rok vydání: |
2023 |
| Předmět: |
|
| Zdroj: |
Chemical Physics Impact, Vol 6, Iss , Pp 100226- (2023) |
| Druh dokumentu: |
article |
| ISSN: |
2667-0224 |
| DOI: |
10.1016/j.chphi.2023.100226 |
| Popis: |
The density functional theory with the Becke, 3-parameter, Lee–Yang–Parr (B3LYP) technique and the 6-311++G(d,p) basis set is used to optimize the compound 1-Phenyl- 1,3-butanedione (1P1 3B). The 1-phenyl-1,3-butanedione may be obtained in good yield by first preparing a triketone from acetylacetone and a halogenated benzoyl derivative in the presence of a metal halide and tertiary amine in an organic solvent, and then deacetylating the triketone in the presence of an acid. The geometric characteristics of the featured molecule are calculated, and the vibrational frequencies with potential energy distribution (PED) are determined and compared to experimental data. The time-dependent density-functional theory (TD-DFT) technique was used to compute the frontier Molecular Orbitals. Using the HOMO-LUMO energy values, further electronic properties for 1P1 3B were determined. The reactive sites were estimated using the Electron Localisation Function (ELF), and the Molecular Electrostatic Potential (MEP). As a direct consequence of this, the whole molecule's electrophilic and nucleophilic areas have been mapped out. Natural bond orbital (NBO) calculations were used to investigate the delocalization of electron density. The drug likeness features of 1P13B were investigated. The Ramachandran plot is used to study the stability of hydrolase and antibody proteins. The headline molecule is subjected to molecular docking research in order to better understand its biological activities, as well as the minimal binding energy and hydrogen bond interactions. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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