Comparative study of GO289 and 5-bromo-4-formylguaiacol using DFT and MD calculations
| Autor: | Radia Mahboub |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Quantum chemical
Schiff base Materials science General Chemical Engineering General Engineering General Physics and Astronomy Thermodynamics Electron chemistry.chemical_compound Molecular dynamics chemistry Electrophile General Earth and Planetary Sciences Molecule General Materials Science Density functional theory Reactivity (chemistry) General Environmental Science |
| Zdroj: | SN Applied Sciences. 2 |
| ISSN: | 2523-3971 2523-3963 |
| Popis: | We investigated the reactivity of the Schiff base GO289 2, and 5-bromo-4-formylguaiacol 1 by performing quantum chemical calculations using the density functional theory method. First, we employed this method to predict the reliable orbital molecular energies. Next, we calculated the quantum chemical parameters. Electrophilicity index increases with the various electrodificitary sites of GO289 2. This one is greater than this of 5-bromo-4-formylguaiacol 1. The calculated data confirm that the fraction of electrons for GO289 2 is large. We have also evaluated the conformations of these molecules in solution using the molecular dynamics simulation. The calculations confirm that the GO289 2 has a spatial conformation state. Molecular dynamic simulations give us very good results in the prediction of reactivity and inhibition effect. Our theoretical results complete very well the experimental data. |
| Databáze: | OpenAIRE |
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