Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered rings

Leonid B. Krivdin, Stephan P.A. Sauer, Juan E. Peralta, Rubén H. Contreras

Research output: Contribution to journalArticlepeer-review

78 Scopus citations

Abstract

The carbon-carbon indirect nuclear spin-spin coupling constants in cyclopropane, aziridine and oxirane were investigated by means of ab initio calculations at the RPA, SOPPA and DFT/B3LYP levels. We found that the carbon-carbon couplings are by far dominated by the Fermi contact term. Our best SOPPA and DFT results are in a very good agreement with each other and with the experimental values, whereas calculations at the RPA level of theory strongly overestimate the carbon-carbon couplings. Significant differences in the basis set dependence of the calculated carbon-carbon coupling constants obtained with either wavefunction method, RPA or SOPPA, or the density functional method, DFT/B3LYP, are observed. The SOPPA results depend much more strongly on the quality of the basis set than the results of DFT/B3LYP calculations. The medium-sized core-valence basis sets cc-pCVTZ and even cc-pCVDZ were found to perform fairly well at the SOPPA level for the one-bond carbon-carbon couplings investigated here.

Original languageEnglish
Pages (from-to)187-194
Number of pages8
JournalMagnetic Resonance in Chemistry
Volume40
Issue number3
DOIs
StatePublished - Mar 1 2002

Keywords

  • B3LYP
  • Basis set
  • C NMR
  • Carbon-carbon spin-spin coupling constant
  • DFT
  • Electronic correlation
  • NMR
  • RPA
  • SOPPA
  • Three-membered rings

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