The FT-IR and FT-Raman spectra of 1-bromo-4-nitrobenzene (1B4NB) have been recorded in the range 400-4000 cm-1 and 100-4000 cm-1 respectively. Also the NMR and UV-VIS spectra of 1B4NB have been recorded and analyzed. The molecular structures, fundamental vibrational frequencies and intensity of the vibrational bands are investigated and interpreted theoretically with the use of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) with basis sets 6-31+G(d,p) and 6-311++G(d,p). The vibrational wave number assignments were made from potential energy distribution (PED) calculations using Veda program. The simulated vibrational spectra of the molecule show excellent agreement with the experimental spectra. The hyper conjugative interaction energy (E)2 and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. The energy gap of the molecule was found using HOMO and LUMO calculation. The electronic transition was studied using UV-Visible analysis of the title molecule with B3LYP/6-311++G (d,p) level of basis set. The microscopic Non-linear optical behavior, the molecular electrostatic potential (MEP), chemical descriptors and thermo dynamical properties of the title compound were also calculated. In addition, the 1H and 13C NMR chemical shifts values of 1B4NB in the ground state for B3LYP/ 6-311++G (d,p) basis set were also calculated using Gauge independent atomic orbital (GIAO) method.
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