Spectroscopy Int. J., 18, 605-611 (2004)

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The structure of 1,1,3-trimethyl-D2-pyrazolinium perchlorate: an X-ray crystallographic and GIAO/DFT multinuclear NMR study

The crystal and molecular structure of 1,1,3-trimethyl-Δ2-pyrazolinium perchlorate has been determined and compared with those of other pyrazolinium salts (both 1,1 and 1,2-substituted). Reported 13C and 15N chemical shifts for a series of related pyrazolines have been compared with GIAO/DFT calculations, with excellent agreement. The combination of the biological properties of pyrazolines with those of the perchlorate anion in the same molecule will be discussed.