Experimental and density functional theory (MEP, FMO, NLO, Fukui functions) and antibacterial activity studies on 2-amino-4-(4-nitrophenyl)-5,6-dihydrobenzo [h] quinoline-3-carbonitrile

In this present work, the target compound, 2-amino-4- (4-nitrophenyl) -5,6-dihydrobenzo quinoline-3-carbonitrile, has been synthesized and characterized by FT-IR, H-1-NMR,C-13-NMR, and X-Ray single crystal determination as experimental. The title compound crystallizes in the monoclinic space group P21/c with eight molecules in the unit cell. In the theoretical calculations, density functional theory (DFT) method with the B3LYP hybrid functional using 6-31G (d,p) basis set has selected as computational method. The molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis, chemical activity, local reactivity descriptors (fukui functions) have been studied for the title compound at the same level of theory. The NLO properties of the title molecule have also investigated in different solvent media as acetone, acetonitrile, GCLI, chloroform, diethylether, DMSO, ethanol and water by DFT. As a result of the calculations, it was observed that the first hyperpolarizability value of the title molecule was increased with increasing solvent polarity. Further, the synthesized compound have evaluated for in vitro antibacterial activity against various human pathogenic microorganisms using the disc diffusion method. The results indicated that the studied molecule is shown antibacterial activity. (C) 2018 Published by Elsevier B.V.