A strong NH…Br vibrational behaviour studied through X-ray, vibrational spectra and quantum chemical studies in an isomorphous crystal: 2-Nitroanilinium bromide

A needle shaped transparent light brown crystals of 2-nitroanilinium bromide were successfully synthesized and crystallized from an aqueous mixture by slow evaporation technique. Single crystal XRD studies confirm the crystalline phase of this isomorphous compound which contains a positively charge 2-nitroanilinium cation and a negatively charged bromide anion. The solid phase FT-IR and FT-Raman spectra of the compound have been recorded in the range of 4000-400 cm−1. The observed modes are correlated by the factor group theory analysis and different IR and Raman active species were identified. As a striking feature of the structure, the evident for the intermolecular NH…Br hydrogen bonding interaction between the cation and anion is observed in both the methods which gives out a sharp peak in spectral intensity which is correlated with the experimental results.