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Nitrogen NMR: an Historical Perspective

Webb G.

Polish Journal of Chemistry

2006

Vol. 80, nr 7

997-1007

Acompendium of almost 40 years cooperative research with Micha3Witanowski and his co-workers on 14N NMRis presented. The work covers our attempts to produce an understanding of nitrogen nuclear shieldings and the establishment of the nitrogen shielding scale based on neat nitromethane as external standard. Assignment techniques for multiple signal nitrogen NMR spectra are discussed. Applications of 14N shielding data in the fields of proton exchange, prototropic equilibria and solute-solvent interactions are given. In the latter case contributions to 14N shielding changes

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.