Experimental approach, theoretical investigation and molecular docking of 2- chloro-5-fluoro phenol antibacterial compound.

ABSTRACT: The molecular structural dimerization of biologically potent 2-chloro-5-fluoro phenol (2C5FP) is optimized. A combined experimental and theoretical characteristics of vibrational spectral determinations (NMR, FT-IR and Raman) on 2-chloro-5-fluoro phenol (2C5FP) were used at DFT-B3LYP/6-31++G (d,p) level of computation. A close coherence is achieved when experimentally observed wave numbers are compared with calculated wave numbers by refinement of the scale factors. Calculated values of global chemical descriptors of the present molecule reveal significant molecular stability and chemical reactivity. Non-Linear optical (NLO) property of the present molecule is investigated by determining the second order non linear parameter of first hyperpolarizability β. Moreover, hydrogen bond and therm

SUBMITTER: Vidhya V 

PROVIDER: S-EPMC7679262 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature