One electron changes the entire story: NMR versus pNMR

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https://hdl.handle.net/10037/13335
DOI
https://doi.org/10.1063/1.5012295
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Accepted manuscript version (PDF)
Date
2017-11-28
Type
Journal article
Tidsskriftartikkel
Peer reviewed

Author
Demissie, Taye Beyene
Abstract
11B NMR chemical shifts of structurally similar diamagnetic and paramagnetic molecules are obtained using four-component relativistic DFT calculations. The calculated chemical shifts of the diamagnetic molecules are compared with those of the paramagnetic molecules to get an insight on the influence of the unpaired electron on the 11B chemical shifts.
Description
Accepted manuscript version. Published version available at https://doi.org/10.1063/1.5012295.
Publisher
AIP Publishing
Citation
Demissie, T.B. (2017). One electron changes the entire story: NMR versus pNMR. AIP Conference Proceedings, 1906(030016). 10.1063/1.5012295
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