Cyclocreatine, an anticancer and neuroprotective agent. Spectroscopic, structural and theoretical study

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• 作者：Reinaldo Pis-Diez ; Beatriz S. Parajó ; n-Costa ; Carlos A. Franca ; Oscar E. Piro ; Eduardo E. Castellano ; Ana C. Gonzá ; lez-Baró
• 关键词：Cyclocreatine ; Structure elucidation ; RX-diffraction ; Spectroscopy ; Density functional theory
• 刊名：Journal of Molecular Structure
• 出版年：2010
• 出版时间：30 June 2010
• 年：2010
• 卷：975
• 期：1-3
• 页码：303-309
• 全文大小：648 K

文摘

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–HO 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.