Spectroscopic and theoretical studies of dofetilide

Autor:	Vasile Chiş, Sz. Orosz, László Szabó, Onuc Cozar, Nicolae Leopold, Adrian Pîrnău
Rok vydání:	2008
Předmět:	Chemistry Dofetilide Spectral line Absolute deviation symbols.namesake Computational chemistry Molecular vibration symbols medicine Molecule Raman spectroscopy Scaling Spectroscopy Basis set medicine.drug
Zdroj:	Vibrational Spectroscopy. 48:297-301
ISSN:	0924-2031
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::d3e89974a0734a7b767898450e8b17ca https://doi.org/10.1016/j.vibspec.2008.02.002 Zobrazit plný text záznamu Full Text from ScienceDirect