VIBRATIONAL SPECTROSCOPIC (FTIR AND FT-RAMAN) STUDIES, UV, NMR AND HOMO LUMO ANALYSIS OF 2-BROMO-1-FLUORO-4- NITROBENZENE

Abstract

This work presents the vibrational spectroscopy of 2-Bromo-1-Fluoro-4-Nitrobenzene.The fundamental
vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with
standard B3LYP/6-311G** method and basis set combinations. The vibrational spectra were interpreted with the aid of
normal co-ordinate analysis based on scaled quantum mechanical force field. The infrared and Raman spectra were also
predicted from the calculated intensities. Comparison of simulated spectra with the experimental spectra gives essential
information about the ability of the computational method to describe the vibrational modes. The 13C and 1H NMR
chemical shifts of 2B1F4NB molecules were calculated using the Gauge-Invariant-Atomic Orbital (GIAO).In addition to
this, the HOMO, LUMO, chemical hardness(g),chemical potential(I), electrophilicity value(x),total energy and dipole
moment are calculated. The molecular electrostatic potential (MESP) is also calculated. The most possible interaction is
explained utilizing natural bond orbital (NBO) analysis. The non-linear optical (NLO) property of the title compound has
been calculated using first hyperpolarizability components. Thermodynamic properties (heat capacity, entropy and
enthalpy of the title compound at different temperatures were calculated. UV-Visible spectrum of the compound was
recorded using TD-DFT approach and Mullikan charges of the molecule were additionally figured utilizing DFT
calculations.