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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Cyclocreatine, an anticancer and neuroprotective agent. Spectroscopic, structural and theoretical study
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-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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 975, Issues 1–3, 30 June 2010, Pages 303-309
نویسندگان
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