The structure of 1,1,3-trimethyl-Δ2- pyrazolinium perchlorate: An X-ray crystallographic and GIAO/DFT multinuclear NMR study-Reference-Cited by-同舟云学术

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

Published:2004 Issue:4 Volume:18 Page:605-611
ISSN:0712-4813
Container-title:Spectroscopy
language:en
Short-container-title:Spectroscopy

Author:

Yap Glenn P. A.¹,Alkorta Ibon²,Elguero José²,Jagerovic Nadine²

Affiliation:

1. Department of Chemistry and Biochemistry, University of Delaware, Newark, DE 19716, USA

2. 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). Reported13C and15N 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.

Publisher

Hindawi Limited

Subject

Spectroscopy

Link

http://downloads.hindawi.com/journals/jspec/2004/258712.pdf

Cited by 7 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Boulton-Katritzky Rearrangement of 5-Substituted Phenyl-3-[2-(morpholin-1-yl)ethyl]-1,2,4-oxadiazoles as a Synthetic Path to Spiropyrazoline Benzoates and Chloride with Antitubercular Properties;Molecules;2021-02-12

2. Rapid Boulton–Katritzky rearrangement of 5-aryl-3-[2-(piperidin-1-yl)ethyl]-1,2,4-oxadiazoles upon exposure to water and HCl;Chemistry of Heterocyclic Compounds;2018-06

3. Calculation of 15 N NMR chemical shifts: Recent advances and perspectives;Progress in Nuclear Magnetic Resonance Spectroscopy;2017-11

4. Theoretical studies of parent 1-, 2-, 3-pyrazolines and their methylated derivatives;Structural Chemistry;2012-07-10

5. Computational NMR Spectroscopy;Computational Spectroscopy;2010-10-11