Relativistic Four-Component DFT Calculations of 1H NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the Buckingham

Relativistic Four-Component DFT Calculations of 1H NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the Buckingham–Stephens Model

Published:2011-05-17 Issue:22 Volume:115 Page:5654-5659
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Hrobárik Peter¹²,Hrobáriková Veronika¹³,Meier Florian¹,Repiský Michal²⁴,Komorovský Stanislav²,Kaupp Martin¹

Affiliation:

1. Institut für Chemie, Technische Universität Berlin, Strasse des 17. Juni 135, D-10623 Berlin, Germany

2. Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-84536 Bratislava, Slovakia

3. Department of Organic Chemistry, Faculty of Natural Sciences, Comenius University, Mlynská dolina, SK-84215 Bratislava, Slovakia

4. Center for Theoretical and Computational Chemistry, Department of Chemistry, University of Trømso, N-9037, Trømso, Norway

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp202327z

Reference81 articles.

1. Understanding and exploiting C–H bond activation

2. C—H Bond Activation in Transition Metal Species from a Computational Perspective

3. Activation of C−H Bonds by Metal Complexes

4. Hydride complexes of the transition metals

5. Mechanistic aspects of transition metal-catalyzed hydrogen transfer reactions

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