R. Pis-Diez, B. Parajón-Costa, C. A. Franca
Jun 30, 2010
Citations
1
Influential Citations
3
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract 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 P 2 1 / 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 1 H and 13 C 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.