کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1409952 | 1501839 | 2010 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Cyclocreatine, an anticancer and neuroprotective agent. Spectroscopic, structural and theoretical study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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چکیده انگلیسی
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-Hâ¯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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 975, Issues 1â3, 30 June 2010, Pages 303-309
Journal: Journal of Molecular Structure - Volume 975, Issues 1â3, 30 June 2010, Pages 303-309
نویسندگان
Reinaldo Pis-Diez, Beatriz S. Parajón-Costa, Carlos A. Franca, Oscar E. Piro, Eduardo E. Castellano, Ana C. González-Baró,