Novel Synthesis of NE, N′E-4,4′-sulfonylbis(N-(substituted-dichlorobenzylidene) anilines derivative their application biological and DFT studies

Autor:	V. Rajathi, J. Chakkaravarthy, M. Seenivasan, E. Dhineshkumar, E. Enbaraj, V. J. Ramya Devi, H. Manikandan, K. R. Jeyashri, R. Govindaraju, G. Logeshwari
Rok vydání:	2021
Předmět:	History chemistry.chemical_compound Chemistry Medicinal chemistry Derivative (chemistry) Computer Science Applications Education
Zdroj:	Journal of Physics: Conference Series. 1724:012046
ISSN:	1742-6596 1742-6588
Popis:	The structure of synthesized compounds has been established on the basis of their spectral (FT-IR, 1H&13C NMR and Mass) data. The purity of the compounds was confirmed by TLC. The compounds 1-3 were evaluated for their in vitro activity against several microbes. Compound 1-3 exhibited potent antibacterial activity with the reference standard ciprofloxacin and fluconazol. In the ground-state, compounds 1-3 molecular geometries were determined using the DFT based on B3LYP/6-31G(d, p) and compared to the experimental results. In addition, compounds 1-3, MEP maps and molecular frontier orbitals were performed, and the results obtained were compatible with the electronic properties.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::8b95f6ee7d19e7fa7349b00e150229b8 https://doi.org/10.1088/1742-6596/1724/1/012046 Zobrazit plný text záznamu