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  Home > JCE Print > Journal of Chemical Education > Issues > 2005  > September  >
In the Classroom
Application of ChemDraw NMR Tool: Correlation of Program-Generated 13C Chemical Shifts and pKa Values of para-Substituted Benzoic Acids
Hongyi Wang
Department of Chemistry, University of Florida, Gainsville, FL 32611
VisiGen Biotechnologies, Inc., Houston, TX 77054
Cover
September 2005
Vol. 82 No. 9
p. 1340
Abstract
An application of ChemDraw NMR Tool was demonstrated by correlation of program-generated 13C NMR chemical shifts and pKa values of para-substituted benzoic acids. Experimental 13C NMR chemical shifts were analyzed in the same way for comparison. The project can be used as an assignment at the end of the first-year organic chemistry course to review topics or explore new techniques: Hammett equation, acid–base equilibrium theory, electronic nature of functional groups, inductive and resonance effects, structure–reactivity relationship, NMR spectroscopy, literature search, database search, and ChemDraw software.
More Information
*  Citation
 Wang, Hongyi. J. Chem. Educ. 2005 82 1340.
*  Keywords
 Acids / Bases; Aqueous Solution Chemistry; Carboxylic Acids; Computer-Based Learning; Equilibrium; Internet / Web-Based Learning; NMR Spectroscopy; Organic Chemistry; Second-Year Undergraduate
*  History
 Created:
Last Updated:		 August 2, 2005
August 10, 2005
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