1H and 13C Nuclear Magnetic Shielding in Gaseous and Liquid Propene

• Autorzy: Kubiszewski M. , Makulski W.
• Języki publikacji: EN

Abstrakty

EN

Propylene, C3H6, was studied by high resolution NMR spectroscopy in liquid and gaseous state at 300 K. Extrapolation of gas-phase 1H and 13C chemical shifts to the ero-den sity limit permit ted the determinations of absolute nuclear magnetic shielding in the isolated propylene molecule. These new experimental results were used in a reliable verification of ab in itio calculations of proton and carbon nuclear magnetic shielding. The analogous pure liquid propylene spectra were also measured. The second virial coefficients and gas-to-liquid shifts were discussed in the context of intermolecular inter actions in gas and association in liquid phase.

Słowa kluczowe

EN

NMR spectra; 1H and 13C magnetic shielding; gas phase; intermolecular effects

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2008
• Tom: Vol. 82, nr 7
• Strony: 1457--1457
• Opis fizyczny: –1462, Bibliogr. 16 poz., rys.

Twórcy

autor

Kubiszewski M.

autor

Makulski W.

• Pharmaceutical Research Institute, Rydygiera 8, 01-793 Warsaw, Poland,

Bibliografia

• l. Le Master C.B., Prog. Nuc. Magn. Res. Spectr., 31, 119 (1997).
• 2. Juarez C., The Chemical Edukator, 3, l (1998).
• 3. Dubs R.V. and von Philipsborn W., Org. Magn. Reson., 12, 326 (1979).
• 4. Williams L.F. and Bothner-By A.A., J. Magn. Reson., 11, 314 (1973).
• 5. Abraham R.J., Canton M. and Grffiths L., Magn. Reson. Chem., 39, 421 (2001).
• 6. Schindler M. and Kutzelnigg W., J. Am. Chem. Soc., 105, 1360 (1983).
• 7. Rohlimg C.M., Allen L.C. and Ditchfield R., Chem. Phys., 87, 9 (1984).
• 8. Baaden M., Granger P. and Strich A., Mol. Phys., 98, 329 (2000).
• 9. Ruud K., Astrand P.O. and Taylor P.R., J. Am. Chem. Soc., 123, 4826 (2001).
• 10. Makulski W. and Wilczek M., Polish J. Chem., 80, 1055 (2006).
• 11. Bothner-By A.A. and Naar-Collin C., J. Am. Chem. Soc., 83, 231 (1961).
• 12. Jackowski K., J. Mol. Struct., 786, 215 (2006).
• 13. Jackowski K., Wilczek M., Pecul M. and Sadlej J., J. Phys. Chem. A, 104, 5995 (2000); ibid, 104, 9806 (2000).
• 14. Makulski W, J. Mol. Struct., 744-747, 439 (2005).
• 15. Makulski W, J. Mol. Struct., 872, 81 (2008).
• 16. Jameson A.K. and Jameson C.J., Chem. Phys. Lett., 134, 461 (1987).