TY - JOUR
T1 - Exploring Chemical Bonds through Variations in Magnetic Shielding
AU - Karadakov, Peter Borislavov
AU - Horner, Kate Elizabeth
N1 - 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
PY - 2016
Y1 - 2016
N2 - 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.
AB - 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.
U2 - 10.1021/acs.jctc.5b00842
DO - 10.1021/acs.jctc.5b00842
M3 - Article
SN - 1549-9618
VL - 12
SP - 558
EP - 563
JO - Journal of chemical theory and computation
JF - Journal of chemical theory and computation
IS - 2
ER -
