Spectroscopic analysis of 3-Bromodiphenylamine with experimental techniques and quantum chemical calculations

A complete vibrational analysis of 3-Bromodiphenylamine (3BDPA) is performed by combining the experimental and theoretical information using Pulay's Density Functional Theory (DFT) based on scaled quantum chemical approach. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule. Comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes.