Spectroscopic, optical, DNA, antimicrobial and density functional theory studies of 5-Bromo-2-(trifluoromethyl)pyridine

Abstract

The spectroscopic characterization of 5-Bromo-2-(trifluoromethyl)pyridine was performed by the applying of Fourier Transform-Infrared (FT-IR) and H-1 and C-13 Nuclear Magnetic Resonance (NMR) spectroscopies. The optimized geometric structure of 5-Bromo-2-(trifluoromethyl)pyridine was searched by density functional theory (DFT) on employing B3LYP, CAMB3LYP, and B3PW91 functional. The vibrational frequencies and chemical shift values were calculated by using B3LYP, CAMB3LYP, and B3PW91 levels with the 6-31 ++ G(d, p) basis set. The non-linear optical (NLO) properties of 5-Bromo-2-(trifluoromethyl)pyridine were determined using the same methods The HOMO-LUMO energies were examined by applying time-dependent DFT (TD-DFT) method with integral equation formalism-polarized continuum model (IEF-PCM). The second-order interaction energies of the title molecule were derived from Natural Bond Orbital (NBO) analysis. The effect of the molecule on pBR322 plasmid DNA was monitored by agarose gel electrophoresis experiments. The antimicrobial activities were tested by using minimal inhibitory concentration method (MIC). (C) 2017 Elsevier GmbH. All rights reserved.