FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra, molecular geometry, conformational stability and some molecular properties of 1-Bromo-2,3-dimethoxynaphthalene

In this work of theoretical structural analysis, a comprehensive screening of the recent DFT theoretical approach to structural analysis is presented for the molecule 1-Bromo-2,3-dimethoxynaphthalene which has abbreviated as 1B23DMN. The molecular structure, harmonic vibrational frequencies, molecular properties, molecular electrostatic potential (MEP) mapping, natural bond orbital (NBO) analysis and electronic spectra of 1B23DMN have been reported along with a combination of experimental spectroscopic measurements. DFT calculations using B3LYP method and 6-31G(d,p) as basis set were found to yield results that are very comparable to experimental IR and Raman spectra. Computed geometrical parameters and frequencies of the fundamentals were found in satisfactory agreement with the experimental data. The UV–Visible spectrum of molecule has been recorded and the electronic properties such as HOMO & LUMO energies and a few low lying excited states were carried out using time dependent density functional theory (TD-DFT) approach. NBO analysis has been performed for analyzing charge delocalization throughout the molecule. MEP map has also been used for quantitative measurement of the chemical activities of various sites of the molecule.