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Int. J. Mol. Sci. 2000, 1(4), 84-91; doi:10.3390/ijms1040084
Article

A New Graphical Model for Proton NMR (De)shielding over a Carbon-Carbon Double Bond to Replace the Shielding Cone Model

*  and
Received: 5 June 2000; Accepted: 25 August 2000 / Published: 14 November 2000
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Abstract: The long-held “shielding cone” model of the through-space NMR shielding effect of a carbon-carbon double bond predicts only the effect of the magnetic anisotropy of the double bond; it ignores other important contributors to the overall shielding. GIAO-SCF and GIAO-MP2 calculations have been performed on a simple model system, methane moved sequentially above ethene or 2-methylpropene. These calculations permit the net NMR shielding surface to be mapped. Based on those results, a new and very different graphical model for predicting the effect of a proton’s position relative to a carbon-carbon double bond on its chemical shift is presented.
Keywords: NMR; shielding cone; isotropic shielding; GIAO-SCF; GIAO-MP2; alkenes NMR; shielding cone; isotropic shielding; GIAO-SCF; GIAO-MP2; alkenes
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Martin, N.H.; Brown, J.D. A New Graphical Model for Proton NMR (De)shielding over a Carbon-Carbon Double Bond to Replace the Shielding Cone Model. Int. J. Mol. Sci. 2000, 1, 84-91.

AMA Style

Martin NH, Brown JD. A New Graphical Model for Proton NMR (De)shielding over a Carbon-Carbon Double Bond to Replace the Shielding Cone Model. International Journal of Molecular Sciences. 2000; 1(4):84-91.

Chicago/Turabian Style

Martin, Ned H.; Brown, Justin D. 2000. "A New Graphical Model for Proton NMR (De)shielding over a Carbon-Carbon Double Bond to Replace the Shielding Cone Model." Int. J. Mol. Sci. 1, no. 4: 84-91.



Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert