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Theoretica chimica acta

, Volume 68, Issue 6, pp 421–430 | Cite as

Low temperature 13C NMR magnetic resonance in solids 4. Cyclopropane, bicyclo[1.1.0]butane and [1.1.1] propellane

  • Anita M. Orendt
  • Julio C. Facelli
  • David M. Grant
  • Josef Michl
  • Fredrick H. Walker
  • William P. Dailey
  • Sherman T. Waddell
  • Kenneth B. Wiberg
  • Michael Schindler
  • Werner Kutzelnigg
Radiation

Abstract

The solid state 13C NMR spectra of bicyclo[1.1.0]butane and [1.1.1]propellane have been measured at low temperature. The orientation of the principal axes of the chemical shielding tensor have been determined with ab initio calculations based on the IGLO (Individual Gauge for Localized Orbitals) method when they are not determined by symmetry. Excellent agreement is obtained between the calculated and experimental principal values of the shielding tensor when basis sets containing polarization functions are used. In most cases the agreement is such that the calculated values are within the experimental error.

Key words

Chemical shift anisotropy Highly strained compounds Quantum chemical calculation of shielding tensors 

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Copyright information

© Springer-Verlag 1985

Authors and Affiliations

  • Anita M. Orendt
    • 1
  • Julio C. Facelli
    • 1
  • David M. Grant
    • 1
  • Josef Michl
    • 1
  • Fredrick H. Walker
    • 2
  • William P. Dailey
    • 2
  • Sherman T. Waddell
    • 2
  • Kenneth B. Wiberg
    • 2
  • Michael Schindler
    • 3
  • Werner Kutzelnigg
    • 3
  1. 1.Department of ChemistryUniversity of UtahSalt Lake CityUSA
  2. 2.Department of ChemistryYale UniversityNew HavenUSA
  3. 3.Lehrstuhl fur Theoretische Chemie Ruhr-UniversitätBochumFederal Republic of Germany

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