Vibrational and structural study of solid state and aqueous solution of L cysteine ethyl ester. HCl

M. E. TUTTOLOMONDO; S. B. DÍAZ; M. E. DEFONSI LESTARD; C. D. CONTRERAS; O. E. PIRO; A. BEN ALTABEF

Bangalore

Congreso; 23ra. International Conference on Raman Spectroscopy (ICORS2012); 2012

Indian Institute of Science

  L-Cysteine ethyl ester hydrochloride (CEE) was evaluated as a dietary sulfur amino acid supplement for increasing wool growth rate.  L-cysteine ethyl ester is used for the synthesis of nonsteroidal anti-inflammatory drugs (NSAIDs). The thiol group of cysteine takes part in a variety of biochemical reactions. The possible formation of a weak hydrogen bond at receptor sites is of considerable interest, as it might contribute to the biological response. The purpose of this work was to study the structural and vibrational behavior of this compound in isolated state and in water solutions, analyze the molecular structure of L-cysteine ethyl ester and describe its electronic properties in relation with the thiol group. Thus, the fully optimized geometry was obtained for L-cysteine ethyl ester using different combinations of theoretical methods and basis sets, in the isolated state and in water solution. The study was completed by natural bond orbital (NBO) analysis to determine the presence of hyperconjugative interactions. IR and Raman spectra were performed to compare the behavior of different functional groups in the molecule, both in solid phase and in aqueous solution.