Quantum computational, spectroscopic and molecular docking studies on 2-acetylthiophene and its bromination derivative

Abstract

2-acetylthiophene (2ATP) and its bromination compound 2-acetyl-5-bromothiophene (2A5BTP) were characterized by FT-IR, FT-Raman and UV–Vis experimental techniques. By using Gaussian 09 software, the complete vibrational analysis 2-acetylthiophene (2ATP) was carried out and compared with experimental values. Here all the theoretical calculations were carried out by DFT technique with B3LYP method and 6-311++G(d,p) basis set. BY using the UV–Vis spectrum the electronic transition is observed and compared with the simulated Time-dependent (TD-DFT) method. From the frontier molecular orbital calculation, the HOMO-LUMO gap was found to be 4.9664 eV and 4.6091 eV for the compounds 2ATP and 2A5BTP respectively. The exchange of charges within the molecule is obtained using Natural Bond Orbital analysis (NBO). The interaction energy and bonding type can be observed by Atoms in molecules (AIM) theory with the aid of multiwfn software. The reactive areas of 2ATP and 2A5BTP were obtained from Molecular Electrostatic Potential (MEP) and Fukui function studies. The Non-linear optical (NLO) properties were also analyzed for the above two compounds by DFT methods. The biological properties and drug design were obtained by ADME and molecular docking methods.