Matrix Isolation FTIR Spectra and Theoretical Study of Nicotinamide

A. BORBA, A. GÓMEZ-ZAVAGLIA Y R. FAUSTO

Estambul, Turquía

Congreso; European Congress on Molecular Spectroscopy. (EUCMMOS); 2006

EUCMOS

 Nicotinamide (NA) is a form of Vitamin B3, essential for growth and for the production of energy. Due to its role in the improvement of beta cell function, it has been used in diabetes treatment and prevention. Potential side effects include headache, skin and gastro intestinal effects, exacerbation of gut and ulcers and allergies. It may increase serum concentrations of anticonvulsants, carbamazepine and primidone. Nicotinamide, via its major metabolite NAD (nicotinamide adenine dinucleotide), is involved in a wide range of biological processes: besides the production of energy, it also takes part in the synthesis of fatty acids, cholesterol and steroids, signal transduction and the maintenance of the integrity of the genome. Among many other applications, it is important to point out its role in pharmaceuticals formulation, dietary food, vitamins/minerals premix, nutritional ingredients and cosmetics [1-6]. In this study, NA was studied by Matrix Isolation FTIR spectroscopy and Density Functional Theory (DFT/B3LYP) and Moller-Plesset (MP2) calculations, with basis sets of different sizes. The theoretical method were used in order to calculate the optimized structures of NA conformers and predict their vibrational spectra, while matrix isolation spectroscopy was used to obtain the experimental IR spectra of the monomers of this compound.