Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1249732 | Vibrational Spectroscopy | 2008 | 5 Pages |
Abstract
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.
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Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
L. Szabó, V. Chiş, A. Pîrnău, N. Leopold, O. Cozar, Sz. Orosz,