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1 Polish Journal of Chemistry

1 2004

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Creatinine and Creatininium Cation in Water Solution. Tautomerism and Quantitative Interpretation of the Solution Acidity Effect on 1H, 13C and 14 N NMR Chemical Shifts

Kotsyubynskyy D., Molchanov S., Gryff-Keller A.

Polish Journal of Chemistry

2004

Vol. 78 / nr 2

239-248

1H, 13C and 14N NMR chemical shifts for creatinine in water solutions of various acidity have been measured. Analysis of these data enabled determination of the acidity constant of creatininium cation and the chemical shifts of the neutral and protonated forms of creatinine. Molecular energies and carbon and nitrogen magnetic shielding constants for various tautomeric structures of the investigated species have been calculated using the quantum chemistry method GIAO DFT B3LYP/6-311++G(2d,p). Compilation of the available experimental and theoretical results has provided additional information on the problem of tautomerism of this important biological molecule.