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Spatial Contributions to Nuclear Magnetic Shieldings

Permanent lenke
https://hdl.handle.net/10037/24134
DOI
https://doi.org/10.1021/acs.jpca.0c10884
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article.pdf (3.383Mb)
Publisert versjon (PDF)
Dato
2021-02-19
Type
Journal article
Tidsskriftartikkel
Peer reviewed

Forfatter
Jinger, Rahul Kumar; Fliegl, Heike; Bast, Radovan; Dimitrova, Maria; Lehtola, Susi; Sundholm, Dage
Sammendrag
We develop a methodology for calculating, analyzing, and visualizing nuclear magnetic shielding densities which are calculated from the current density via the Biot–Savart relation. Atomic contributions to nuclear magnetic shielding constants can be estimated within our framework with a Becke partitioning scheme. The new features have been implemented in the GIMIC program and are applied in this work to the study of the 1H and 13C nuclear magnetic shieldings in benzene (C6H6) and cyclobutadiene (C4H4). The new methodology allows a visual inspection of the spatial origins of the positive (shielding) and negative (deshielding) contributions to the nuclear magnetic shielding constant of a single nucleus, something which has not been hitherto easily accomplished. Analysis of the shielding densities shows that diatropic and paratropic current-density fluxes yield both shielding and deshielding contributions, as the shielding or deshielding is determined by the direction of the current-density flux with respect to the studied nucleus instead of the tropicity. Becke partitioning of the magnetic shieldings shows that the magnetic shielding contributions mainly originate from the studied atom and its nearest neighbors, confirming the localized character of nuclear magnetic shieldings.
Forlag
American Chemical Society
Sitering
Jinger, Fliegl, Bast, Dimitrova, Lehtola, Sundholm. Spatial Contributions to Nuclear Magnetic Shieldings. Journal of Physical Chemistry A. 2021;125(8):1778-1786
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Copyright 2021 The Author(s)

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