Analyzing and Interpreting NMR Spin–Spin Coupling Constants Using Molecular Orbital Calculations

Jochen Autschbach and Boris Le Guennic
Department of Chemistry, State University of New York at Buffalo, Buffalo, NY 14260-3000
J. Chem. Educ., 2007, 84 (1), p 156
DOI: 10.1021/ed084p156
Publication Date (Web): January 1, 2007

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 Undergraduate

Keywords (Domain):

Organic Chemistry

Keywords (Subject):

Computational Chemistry

Citing Articles

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This article has been cited by 7 ACS Journal articles (5 most recent appear below).

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      A benchmark study for relativistic density functional calculations of NMR spin−spin coupling constants has been performed. The test set contained 47 complexes with heavy metal atoms (W, Pt, Hg, Tl, Pb) with a total of 88 coupling constants involving one ...

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History

  • Received: August 03, 2009

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