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One Electron Changes the Entire Story: NMR versus pNMR.

Authors :
Demissie, Taye B.
Source :
AIP Conference Proceedings. 2017, Vol. 1906 Issue 1, p1-4. 4p. 1 Diagram, 2 Charts.
Publication Year :
2017

Abstract

11B NMR chemical shifts of structurally similar diamagnetic and paramagnetic molecules are obtained using fourcomponent 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. [ABSTRACT FROM AUTHOR]

Subjects

Subjects :
*PARAMAGNETISM
*NUCLEAR magnetic resonance spectroscopy
*CHEMICAL shift (Nuclear magnetic resonance)
*RELATIVITY (Physics)
*DENSITY functional theory
*ELECTRON beams

Details

Language :
English
ISSN :
0094243X
Volume :
1906
Issue :
1
Database :
Academic Search Index
Journal :
AIP Conference Proceedings
Publication Type :
Conference
Accession number :
126489595
Full Text :
https://doi.org/10.1063/1.5012295
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