Journal of Biotechnology & Bioresearch

DFT, Quantum Chemical Study and Biological Effects of a Heterocyclic Molecular

  • Open or CloseTribak Z*

    Department of Science and Technology, Morocco

    *Corresponding author:Tribak Z, Department of Science and Technology, Morocco

Submission: January 10, 2019;Published: February 21, 2019


In this paper, the title compound 5-chloro-1-(prop-2-yn-1-yl)indoline-2,3-dione (TZP) has been prepared by N-alkylation method with a good yield. The structure of the compound was further confirmed from the 1H NMR and 13C NMR Spectral data and It has been screened for its antibacterial activity. The results revealed that the compound exhibited good to moderate antibacterial activity. Through computational study based on density functional theory (DFT/B3LYP) using basis set 6-31G (d,p) a number of chemical Quantum descriptors were computed to predict the reactivity and the reactive sites on the molecules. The molecular geometry and the electronic properties such as frontier molecular orbital were investigated to get a better insight of the molecular properties. The Molecular electrostatic potential (MEP) for the compound was determined to check their electrophilic or nucleophilic reactivity.

Keywords: 5-Chlorosatin; N-alkylation; Antibacterial effects; DFT; HOMO; LUMO; MEP

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