Journal of Spectroscopy

Journal of Spectroscopy / 2004 / Article

Open Access

Volume 18 |Article ID 258712 | 7 pages |

The structure of 1,1,3-trimethyl-Δ2- 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.

Copyright © 2004 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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