Determination of absolute interproton distances by variable temperature two-dimensional cross-relaxation spectroscopy

Nenad Juranić, Zsolt Zolnai, Slobodan I Macura

Research output: Contribution to journalArticle

Abstract

We propose to use the temperature dependence of laboratory frame cross-relaxation rate to deduce the absolute value of interproton distances in solutions. For rigid molecules undergoing isotropic random motion, the cross relaxation rate becomes zero at a characteristic temperature T0, while at a higher temperature Tmax it reaches its maximum. At Tmax the correlation time is precisely defined and the interproton distance can be calculated directly from the cross-relaxation rate. The applicability of the method is tested on a small model compound, cyclo-(L-Pro-Gly). For the geminal proton pair of glycine, the measured distance of 1.89 ± 0.011 Å disagrees with the model value beyond the experimental error, indicating that the accepted model parameters need to be reevaluated.

Original languageEnglish (US)
Pages (from-to)857-871
Number of pages15
JournalJournal of the Serbian Chemical Society
Volume62
Issue number9
StatePublished - 1997

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Spectroscopy
Glycine
Temperature
Protons
Molecules

Keywords

  • Cross-relaxation
  • Cyclo-(L-Pro-Gly)
  • Distances
  • NMR

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Determination of absolute interproton distances by variable temperature two-dimensional cross-relaxation spectroscopy. / Juranić, Nenad; Zolnai, Zsolt; Macura, Slobodan I.

In: Journal of the Serbian Chemical Society, Vol. 62, No. 9, 1997, p. 857-871.

Research output: Contribution to journalArticle

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AB - We propose to use the temperature dependence of laboratory frame cross-relaxation rate to deduce the absolute value of interproton distances in solutions. For rigid molecules undergoing isotropic random motion, the cross relaxation rate becomes zero at a characteristic temperature T0, while at a higher temperature Tmax it reaches its maximum. At Tmax the correlation time is precisely defined and the interproton distance can be calculated directly from the cross-relaxation rate. The applicability of the method is tested on a small model compound, cyclo-(L-Pro-Gly). For the geminal proton pair of glycine, the measured distance of 1.89 ± 0.011 Å disagrees with the model value beyond the experimental error, indicating that the accepted model parameters need to be reevaluated.

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