Vibrational and Structural Behavior of L-Cysteine Ethyl Ester.HCl in the Solid State and in Aqueous Solution

DEFONSI LESTARD, MARIA; DÍAZ, SONIA; PUIATTI, MARCELO; ECHEVERRÍA, GUSTAVO; PIRO, OSCAR; PIERINI, ADRIANA; BEN ALTABEF, AIDA; TUTTOLOMONDO, MARÍA

AMER CHEMICAL SOC

Lugar: Washington; Año: 2013 p. 14243 - 14243

he aim of this work is to evaluate the conformation and reactivity of L-cysteine ethyl ester.HCl (CE) through its vibrational properties, its molecular structure and its electronic properties mainly in relation to the action of the thiol and amine groups at different degrees of solvation. The crystal structure of CE was determined at room temperature (298K) by X-ray diffraction methods. Its Raman, infrared (FTIR), UV and circular dichroism (CD) spectra were measured in aqueous solution. The influence of an aqueous environment on the CE spectra was simulated by means of implicit (polarizable continuum model) and explicit (molecular dynamics, solute-solvent clusters) methods. IR spectra and Raman order were performed to compare the behavior of different functional groups in the molecule, both in solid phase and in aqueous solution. Calculations in explicit and continuous solvent are of interest to explain the behavior of bioavailable sites in this medium. The study was completed by na