Structure Determination of Benzene-Containing C9H12 Isomers Using Symmetry, Peak Heights, and Chemical Shifts in 13C NMR

• Autores: Nanine A. Van Draanen, Richard Page
• Localización: Journal of chemical education, ISSN 0021-9584, Vol. 86, Nº 7 (July), 2009, págs. 849-849
• Idioma: inglés
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• Resumen

  • In this laboratory exercise for beginning organic chemistry students, the theoretical 13C NMR spectra of the eight substituted benzenes with molecular formula C9H12 are calculated, and then the structure of an unknown in this isomeric series is determined by experimental 13C NMR. The theoretical calculation and actual spectra correlate well, and the effects of symmetry and presence or absence of hydrogen atoms on the benzene ring are shown. The two isomers that cannot be differentiated on the basis only of their 13C NMR spectra can be identified in the fingerprint region of the IR, showing the complementary nature of the two spectroscopic techniques.