Saturday , 8 May 2021

A vibrational spectroscopy and DFT study of 2-butyl-3-benzofuranyl 4-[2-(diethylamino)-ethoxy]-3,5-diiodophenyl ketone hydrochloride, amiodarone

Guillermo Diaz Fleming*, Ursula Martinez-Ortiz, Nicole Varas-Aquin
Molecular and Atomic Spectroscopy Laboratory, Department of Chemistry, Faculty of Sciences, University of Playa Ancha, Valparaiso, Casilla 34-V, Chile.

A B S T R A C T
Infrared and Raman spectra of 2-butyl-3-benzofuranyl 4-[2-(diethylamino)-ethoxy]-3,5-diiodophenyl ketone hydrochloride, amiodarone, have been recorded. Density functional theory, DFT, with the B3LYP functional was used for the optimization of the ground state geometry and simulation of the infrared and Raman spectra of this molecule. Calculated geometrical parameters fit very well with the experimental ones. Based on the recorded data,  the DFT results and a normal coordinate analysis regarding a scaled quantum mechanical (SQM) force field approach, a vibrational assignment was made for the first time for this complex molecule.
Keywords: Amiodarone, Vibrational Study, DFT calculation

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