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Application of ChemDraw NMR Tool: Correlation of Program-Generated 13C Chemical Shifts and pKa Values of para-Substituted Benzoic Acids
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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.
Keywords (Audience):
Second-Year UndergraduateKeywords (Domain):
Organic ChemistryKeywords (Pedagogy):
Computer-Based LearningKeywords (Subject):
Acids / BasesCiting Articles
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This article has been cited by 4 ACS Journal articles (4 most recent appear below).
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- Received: August 03, 2009
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