IFLP   13074
INSTITUTO DE FISICA LA PLATA
Unidad Ejecutora - UE
artículos
Título:
Vibrational and structural behavior of L- cysteine ethyl ester.HCl in the solid state and in aqueous solution
Autor/es:
M. E. DEFONSI LESTARD; S. B. DIAZ; M. PUIATTI; G. A. ECHEVERRIA; O. E. PIRO; A. PIERINI; A. BEN ALTABEF; M. E. TUTTOLOMONDO
Revista:
JOURNAL OF PHYSICAL CHEMISTRY A
Editorial:
AMER CHEMICAL SOC
Referencias:
Lugar: Washington; Año: 2013 vol. 117 p. 14243 - 14252
ISSN:
1089-5639
Resumen:
The aim of this work is to evaluate the vibrational and structural 13 properties of L-cysteine ethyl ester hydrochloride (CE), and its electronic behavior 14 mainly in relation to the action of the thiol and amine groups at different degrees of 15 solvation. The crystal structure of CE was determined at room temperature by X- 16 ray diffraction methods. Infrared and Raman spectra were collected to compare the 17 behavior of different functional groups in the molecule, both in the solid phase and 18 in aqueous solution. Its UV and circular dichroism spectra were also measured in 19 aqueous solution. The influence of an aqueous environment on the CE spectra was 20 simulated by means of implicit (polarizable continuum model) and explicit 21 (molecular dynamics, solute−solvent clusters) methods. Calculations in explicit and 22 continuous solvent are of interest to explain the behavior of bioavailable sites in this 23 medium. The study was completed by natural bond orbital analysis to determine 24 the presence of hyperconjugative interactions.