Giant spin–orbit effects on 1H and 13C NMR shifts for uranium(vi) complexes revisited: role of the exchange–correlation response kernel, bonding analyses, and new predictions
Author:
Affiliation:
1. Institut für Chemie
2. Technische Universität Berlin
3. D-10623 Berlin
4. Germany
5. Department of Chemistry
6. University at Buffalo
7. State University of New York
8. Buffalo
9. USA
Abstract
Visiting the previously predicted giant spin–orbit-induced 1H and 13C shifts in U(vi) complexes with improved methodology retains the reported unusual shift ranges, provides better understanding of the observations and gives improved confidence in the predictions.
Funder
Deutsche Forschungsgemeinschaft
Basic Energy Sciences
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP06129J
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3. How Do Spin-Orbit-Induced Heavy-Atom Effects on NMR Chemical Shifts Function? Validation of a Simple Analogy to Spin-Spin Coupling by Density Functional Theory (DFT) Calculations on Some Iodo Compounds
4. ]Substituent effects in aromatic proton nmr spectra. III substituent effects caused by halogens.
5. Spin–orbit corrections to NMR shielding constants from density functional theory. How important are the two-electron terms?
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