Molecular structure activity on pharmaceutical applications of Phenacetin using spectroscopic investigation
| Autor: | P. Gayathri, S. Xavier, S. Periandy, A. Madanagopal, S. Ramalingam |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Kubo gap
010405 organic chemistry Chemistry Stereochemistry Chemical shift Organic Chemistry Carbon-13 NMR 010402 general chemistry 01 natural sciences 0104 chemical sciences Analytical Chemistry Gibbs free energy Inorganic Chemistry symbols.namesake Computational chemistry Bathochromic shift Proton NMR symbols Molecule Chemical stability Spectroscopy |
| Zdroj: | Journal of Molecular Structure. 1127:611-625 |
| ISSN: | 0022-2860 |
| Popis: | The pharmaceutical compound; Phenacetin was investigated by analyzing FT-IR, FT-Raman and 1 H & 13 C NMR spectra. The hybrid efficient computational calculations performed for computing physical and chemical parameters. The cause of pharmaceutical activity due to the substitutions; carboxylic, methyl and amine groups in appropriate positions on the pedestal compound was deeply investigated. Moreover, 13 C NMR and 1 H NMR chemical shifts correlated with TMS standard to explain the truth of compositional ratio of base and ligand groups. The bathochromic shift due to chromophores over the energy levels in UV–Visible region was strongly emphasized the Anti-inflammatory chemical properties. The chemical stability was pronounced by the strong kubo gap which showed the occurring of charge transformation within the molecule. The occurrence of the chemical reaction was feasibly interpreted by Gibbs free energy profile. The standard vibrational analysis stressed the active participation of composed ligand groups for the existence of the analgesic as well as antipyretic properties of the Phenacetin compound. The strong dipole interaction energy utilization for the transition among non-vanishing donor and acceptor for composition of the molecular structure was interpreted. |
| Databáze: | OpenAIRE |
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