Straightforward measurement of individual <sup>1</sup>J(CH) and <sup>2</sup>J(HH) in diastereotopic CH<inf>2</inf> groups

Josep Saurí, Laura Castañar, Pau Nolis, Albert Virgili, Teodor Parella

Research output: Contribution to journalArticleResearchpeer-review

17 Citations (Scopus)

Abstract

The C-HA cross-peak corresponding to a diastereotopic CH AHB methylene spin system exhibits a characteristic 1:0:1 multiplet pattern along the indirect dimension of a ω1-coupled HSQC spectrum. It is shown here that the use of the initial 13C Boltzmann polarization instead of the regular INEPT-based 1H Boltzmann polarization makes visible the central lines of this multiplet pattern. A spin-state-selective method is proposed for the efficient measurement of both 1J(CHA) and 1J(CHB) along the indirect dimension of a 2D spectrum as well as to the magnitude and the sign of the geminal 2J(HAHB) coupling constant from the straightforward analysis of a single four-component E.COSY cross-peak. Additionally, the extraction of 1J(CH) values for CH and CH 3 multiplicities can be also performed from the same spectrum. The success of the method is also illustrated for the determination of residual dipolar 1D(CH) and 2D(HH) coupling constants in a small molecule weakly aligned in a PMMA swollen gel. © 2014 Elsevier Inc. All rights reserved.
Original languageEnglish
Pages (from-to)33-40
JournalJournal of Magnetic Resonance
Volume242
DOIs
Publication statusPublished - 1 May 2014

Keywords

  • E.COSY
  • Inverse INEPT
  • Methylene spin systems
  • One-bond proton-carbon coupling constants
  • Residual dipolar couplings
  • Two-bond proton-proton coupling constants

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