期刊
JOURNAL OF MOLECULAR LIQUIDS
卷 367, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.molliq.2022.120533
关键词
DCIP; NBO; PED; NLO; RDG
资金
- King Khalid University under the (Research Center for Advanced Materials Science) at King Khalid University, Kingdom of Saudi Arabia [RCAMS/KKU/22]
2,6-Dichloroindophenol sodium salt was evaluated through experimental and computational methods, investigating its properties in various solvents. The study observed similarities between measured and computed spectra and explained charge transfer, reactive regions, and stability at the molecular level. It also explored the compound's non-linear optical properties and specific biological data.
2,6 Dichloroindophenol sodium salt was an aromatic compound evaluated by DFT through experimental and computation using various solvents used in solvation analysis investigation. FT-IR studies are used to identify the various functional groups, which are then compared with simulated spectra. The estimated vibrational wavenumbers were scaled using a suitable scaling factor after the optimized geometrical parameters were determined. The plotted FT-IR, FT-Raman; and UV-vis spectra are correlated with experimental calculations. Measured and computed spectra are found to be quite similar. NBO (Natural Bond Analysis) research explains how charges transferred occur in a molecule. NBO analysis indicates that the greatest second-order perturbation energy E(2) = 25.77 kcal/mol is associated with electron delocalization from the donor p (C13-C15) to p* (O4-C17) acceptor interaction. Local reactivity descriptor stipulates the molecule's reactive areas. The stability, hardness, and softness are studied by Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO). FMO (Frontier Molecular Orbital) divulge kinetic stabilization and reactivity of DCIP (2,6 Dichloroindophenol sodium salt). Reactive descriptors and molecular reactivity of DCIP were significantly changed by the sol-vents. The material under analysis has outstanding NLO (Non-linear Optical) properties. ELF (Electron Localization Function), LOL (Localised Orbital Locator) and RDG (Reduced Density Gradient) were per-formed and reported. Molecular docking is used to investigate specific biological data of DCIP. Two bac-terial targets interact with a protein ligand. Whereas to ascertain the biological properties drug-likeness and ADMET were utilised. The outcome of the ADMET experiments showed that the structure under investigation possesses antibacterial properties. To test the substance's effectiveness against various bac-terial strains, antibacterial tests were carried out.(c) 2022 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据