CEQUINOR   05415
CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
artículos
Título:
Cyclocreatine, an anti-cancer and neuroprotective agent. Spectroscopic, structural and theoretical study
Autor/es:
R.PIS-DIEZ,; B. S. PARAJÓN COSTA; C .A.FRANCA,; O.E.PIRO; E.E.CASTELLANO; ANA C. GONZÁLEZ-BARÓ
Revista:
JOURNAL OF MOLECULAR STRUCTURE
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Año: 2010 vol. 975 p. 303 - 303
ISSN:
0022-2860
Resumen:
The structural, spectroscopic and theoretical study of Cyclocreatine (1-carboxymethyl-2-iminoimidazolidine, CyCre) has been performed prompted by the biological relevance of the molecule and its potential role as a ligand in biometalic compounds. The crystal structure of CyCre has been determined by X-Ray diffraction methods. The compound crystallizes as a zwitterion in the monoclinic system, space group P21/c. The crystal is further stabilized by a network of N-H…O bonds. Infrared and Raman spectra of the solid, electronic spectra of aqueous solutions at different pH values and 1H and 13C NMR spectra have been recorded and analyzed. Band assignments were accomplished with the help of theoretical calculations. Optimized molecular geometries, harmonic vibrational frequencies and molecular electrostatic potentials were calculated using methods based on the Density Functional Theory.