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

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Nanine A. Van Draanen and Richard Page

Department of Chemistry and Biochemistry, California Polytechnic State University, San Luis Obispo, CA 93407

J. Chem. Educ., 2009, 86 (7), p 849

DOI: 10.1021/ed086p849

Publication Date (Web): July 1, 2009

Abstract

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.

Keywords (Audience):

Second-Year Undergraduate

Keywords (Domain):

Laboratory Instruction

Keywords (Pedagogy):

Hands-On Learning / Manipulatives

Keywords (Subject):

Aromatic Compounds

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Received: August 03, 2009

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Article

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

Abstract

Keywords (Audience):

Keywords (Domain):

Keywords (Pedagogy):

Keywords (Subject):

Tools

SciFinder Links

History

Recommend & Share

Related Content

Access to NMR Spectroscopy for Two-Year College Students: The NMR Site at Trinity University

Catalytic cracking of alkanes on large pore, high SiO2/Al2O3 zeolites in the presence of basic nitrogen compounds. Influence of catalyst structure and composition in the activity and selectivity

Drawing Attention with Chemistry Cartoons

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