High resolution NMR of free radicals

13C magic angle spinning of two solid organic free radicals derived from 4,5-dihydro-1H-imidazol-3-oxide- 1-oxyl and theoretical calculation of their NMR properties

Dolores Santa María, Rosa M. Claramunt, Sergey F. Vasilevsky, Svetlana V. Klyatskaya, Ibon Alkorta, José Elguero

Research output: Contribution to journalArticle

Abstract

The 13C CPMAS NMR spectra of two 4,4,5,5-tetramethyl-2-(1H- and 2H-pyrazol-3-yl)-2-imidazoline-1-oxyl-3-oxides have been recorded and their signals assigned, through unrestricted density functional theory (UDFT) calculations of their absolute shieldings, with satisfactory results.

Original languageEnglish
Pages (from-to)114-127
Number of pages14
JournalArkivoc
Volume2011
Issue number3
Publication statusPublished - 26 Dec 2010
Externally publishedYes

Fingerprint

Magic angle spinning
Shielding
Oxides
Free Radicals
Density functional theory
Nuclear magnetic resonance
2-imidazoline

Keywords

  • GIAO
  • Nitronylnitroxide radicals
  • P)

ASJC Scopus subject areas

  • Organic Chemistry

Cite this

High resolution NMR of free radicals : 13C magic angle spinning of two solid organic free radicals derived from 4,5-dihydro-1H-imidazol-3-oxide- 1-oxyl and theoretical calculation of their NMR properties. / María, Dolores Santa; Claramunt, Rosa M.; Vasilevsky, Sergey F.; Klyatskaya, Svetlana V.; Alkorta, Ibon; Elguero, José.

In: Arkivoc, Vol. 2011, No. 3, 26.12.2010, p. 114-127.

Research output: Contribution to journalArticle

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