CENTRO DE QUIMICA INORGANICA "DR. PEDRO J. AYMONINO"
Unidad Ejecutora - UE
Cyclocreatine, an anti-cancer and neuroprotective agent. Spectroscopic, structural and theoretical study
R.PIS-DIEZ,; B. S. PARAJÓN COSTA; C .A.FRANCA,; O.E.PIRO; E.E.CASTELLANO; ANA C. GONZÁLEZ-BARÓ
JOURNAL OF MOLECULAR STRUCTURE
ELSEVIER SCIENCE BV
Año: 2010 vol. 975 p. 303 - 303
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.