Hydration of L-tyrosine in Aqueous Solution. An FT-IR and Raman Spectroscopic and Theoretical Study

ANA E. LEDESMA; CHRISTIAN D. CONTRERAS; HERNÁN E. LANÚS; SILVIA A.BRANDÁN

Boston, EEUU

Conferencia; XXII International Conference on Raman Spectroscopy; 2010

QM/MM calculations have been carried out in order to study the theoretical structures of L-tyrosine as well in gas phase as in aqueous solution. The molecule was characterized by infrared and Raman spectroscopies in solid phase and aqueous solution (Figure 1).Optimized geometries for different specie derived from L-tyrosine have been calculated taking into account the solvent effects by using the SCRF theory with the GAUSSIAN program.1 The theoretical structures in gas phase were simulated by using AMBER2 force field while in aqueous solution were performed with the PCM model3 and then, the results were analyzed and compared.