Digital Repository

Spatial Contributions to Nuclear Magnetic Shieldings

Show simple item record

dc.contributor.author JINGER, RAHUL KUMAR en_US
dc.contributor.author Fliegl, Heike en_US
dc.contributor.author Bast, Radovan en_US
dc.contributor.author Dimitrova, Maria en_US
dc.contributor.author Lehtola, Susi en_US
dc.contributor.author Sundholm, Dage en_US
dc.date.accessioned 2021-04-29T11:42:33Z
dc.date.available 2021-04-29T11:42:33Z
dc.date.issued 2021-03 en_US
dc.identifier.citation Journal of Physical Chemistry A, 125(8), 1778-1786. en_US
dc.identifier.issn 1089-5639 en_US
dc.identifier.issn 1520-5215 en_US
dc.identifier.uri http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/5832
dc.identifier.uri https://doi.org/10.1021/acs.jpca.0c10884 en_US
dc.description.abstract 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. en_US
dc.language.iso en en_US
dc.publisher American Chemical Society en_US
dc.subject Chemistry en_US
dc.subject 2021-APR-WEEK3 en_US
dc.subject TOC-APR-2021 en_US
dc.subject 2021 en_US
dc.title Spatial Contributions to Nuclear Magnetic Shieldings en_US
dc.type Article en_US
dc.contributor.department Dept. of Chemistry en_US
dc.identifier.sourcetitle Journal of Physical Chemistry A en_US
dc.publication.originofpublisher Foreign en_US


Files in this item

Files Size Format View

There are no files associated with this item.

This item appears in the following Collection(s)

Show simple item record

Search Repository


Advanced Search

Browse

My Account