Glenn P. A. Yap, Ibon Alkorta, José Elguero, Nadine Jagerovic, "The structure of 1,1,3-trimethyl-Δ2- pyrazolinium perchlorate: An X-ray crystallographic and GIAO/DFT multinuclear NMR study", Journal of Spectroscopy, vol. 18, Article ID 258712, 7 pages, 2004. https://doi.org/10.1155/2004/258712
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.
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