Hongyi Wang
Sep 1, 2005
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0
Influential Citations
8
Citations
Journal
Journal of Chemical Education
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.