The structure of 1,1,3‐trimethyl‐Δ²‐ pyrazolinium perchlorate: An X‐ray crystallographic and GIAO/DFT multinuclear NMR study

Article type: Research Article

Authors: Yap, Glenn P.A. | Alkorta, Ibon | Elguero, José | Jagerovic, Nadine

Affiliations: Department of Chemistry and Biochemistry, University of Delaware, Newark, DE 19716, USA | Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E‐28006 Madrid, Spain

Abstract: 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.

Journal: Spectroscopy, vol. 18, no. 4, pp. 605-611, 2004