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Exploring Chemical Bonds through Variations in Magnetic Shielding

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JournalJournal of chemical theory and computation
DateAccepted/In press - 6 Jan 2016
DateE-pub ahead of print - 6 Jan 2016
DatePublished (current) - 2016
Issue number2
Volume12
Number of pages6
Pages (from-to)558-563
Early online date6/01/16
Original languageEnglish

Abstract

Differences in nuclear isotropic magnetic shieldings give rise to the chemical shifts measured in NMR experiments. In contrast to existing NMR experimental techniques, quantum chemical methods are capable of calculating isotropic magnetic shieldings not just at nuclei, but also at any point in the space surrounding a molecule. Using s-trans-1,3-butadiene, ethane, ethene, and ethyne as examples, we show that the variations in isotropic magnetic shielding around a molecule, represented as isosurfaces and contour plots, provide an unexpectedly clear picture of chemical bonding, which is much more detailed than the traditional description in terms of the total electron density.

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Copyright © 2016 American Chemical Society. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details

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