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.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Wiberg, K. B.: J. Am. Chem. Soc. 105, 1227 (1983)
Jackson, J. E., Allen, L. C.: J. Am. Chem. Soc. 106, 591 (1984)
Newton, M. D., Schulman, J. M.: J. Am. Chem. Soc. 94, 773 (1972)
Stohrer, W. D., Hoffmann, R.: J. Am. Chem. Soc. 94, 779 (1972)
Wiberg, K. B.: Acc. Chem. Res. 17, 379 (1984)
Wiberg, K. B., Dailey, W. P., Walker, F. H., Cunningham, W., Waddell, S. T., Crocker, L., Newton, M.: J. Am. Chem. Soc., in press
Zilm, K. W., Beller, A. J., Grant, D. M., Michl, J., Chou, T. C., Allred, E. L.: J. Am. Chem. Soc. 103, 2119 (1981)
Christl, M.: Chem. Ber. 108, 2781 (1975)
Wiberg, K. B., Walker, F. H.: J. Am. Chem. Soc. 104, 5239 (1982)
Beeler, A. J., Orendt, A. M., Grant, D. M., Cutts, P. W., Michl, J., Zilm, K. W., Downing, J. W., Facelli, J. C., Schindler, M. S., Kutzelnigg, W.: J. Am. Chem. Soc. 106, 7672 (1984)
Wiberg, K. B., Lampman, G. M.: Tel. Let. 2173 (1963)
Zilm, K. W., Conlin, R. T., Grant, D. M., Michl, J.: J. Am. Chem. Soc. 102, 6672 (1980)
Mehring, M.: NMR 11, 1 (1976)
Kutzelnigg, W.: Isr. J. Chem. 19, 193 (1980)
Shindler, M., Kutzelnigg, W.: J. Chem. Phys. 76, 1919 (1982)
Schindler, M., Kutzelnigg, W.: J. Am. Chem. Soc. 105, 1360 (1983)
Schindler, M., Kutzelnigg, W.: Mol. Phys. 48, 781 (1983)
Huzinaga, S.: Approximate Atomic Wave Functions. Edmonton, Alberta: University of Alberta, Edmonton, Alberta 1971
Harmony, M. D.: J. Phys. Chem. Ref. Data 8, 3 (1979)
Cox, K. W., Harmony, M. D., Nelson, G., Wiberg, K. B.: J. Chem. Phys. 50, 1976 (1969)
Jackowski, K., Raynes, W. T.: Mol. Phys. 34, 465 (1977)
Lazzeretti, P., Rossi, E., Zanasi, R.: J. Am. Chem. Soc. 105, 12 (1983)
Komornicki, A., Pauzat, F., Ellinger, Y.: J. Phys. Chem. 87, 3847 (1983)
Binkley, J. S., Pople, J. A., Hehre, W. J.: Chem. Phys. Lett. 36, 1 (1975)
Buckingham, A. D., Malm, S. M.: Mol. Phys. 22, 1127 (1971)
Zilm, K. W., Grant, D. M.: J. Am. Chem. Soc. 103, 2913 (1981)
Linder, M., Hohener, A., Ernst, R. R.: J. Chem. Phys. 73, 4959 (1980)
Facelli, J. C., Grant, D. M. and Michl, J.: Unpublished results
Author information
Authors and Affiliations
Additional information
Part 3 of this series: Ref. [7]
Rights and permissions
About this article
Cite this article
Orendt, A.M., Facelli, J.C., Grant, D.M. et al. Low temperature 13C NMR magnetic resonance in solids 4. Cyclopropane, bicyclo[1.1.0]butane and [1.1.1] propellane. Theoret. Chim. Acta 68, 421–430 (1985). https://doi.org/10.1007/BF00527667
Received:
Accepted:
Issue Date:
DOI: https://doi.org/10.1007/BF00527667