Spectroscopic and theoretical studies of dofetilide

In this work a joint experimental (FT-IR/ATR, FT-Raman) and theoretical study on N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methyl-amino]ethyl]phenyl]methanesulfonamide (dofetilide) molecule is reported. The molecular vibrations of dofetilide were investigated by FT-IR/ATR and FT-Raman spectroscopies. The experimental spectra have been assigned based on DFT calculations at B3LYP level of theory using the standard 6-31G(d) basis set and uniform scaling of the calculated frequencies. The mean deviation in reproducing the whole Raman spectrum is 11.4 cm−1. The molecular electrostatic potential of the molecule has been calculated and used for predicting site candidates for electrophilic attack.