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Analyzing and Interpreting NMR Spin–Spin Coupling Constants Using Molecular Orbital Calculations
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Abstract
In this article, we show how molecular orbital calculations may be used to analyze and interpret the origin of NMR spin–spin coupling (J coupling) constants. An analysis of computational results gives an example how chemical-bond concepts may be used to gain an understanding of J coupling. The purpose of our article is threefold. First, it provides information that may be useful in courses where molecular orbitals and NMR parameters are discussed. Second, we suggest ways for using the material for exercises in a computational chemistry course, with varying degrees of sophistication. Third, the article may provide the background for related undergraduate research projects.
Keywords (Audience):
Upper-Division UndergraduateKeywords (Domain):
Organic ChemistryKeywords (Subject):
Computational ChemistryCiting Articles
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This article has been cited by 7 ACS Journal articles (5 most recent appear below).
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Hashem A. Taha, Norberto Castillo, Devin N. Sears, Roderick E. Wasylishen, Todd L. Lowary and Pierre-Nicholas RoyJournal of Chemical Theory and Computation2010 6 (1), 212-222Conformational Analysis of Arabinofuranosides: Prediction of 3JH,H Using MD Simulations with DFT-Derived Spin−Spin Coupling Profiles
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- Received: August 03, 2009
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