First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics-Reference-Cited by-同舟云学术

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First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics

Published:2020-11-23 Issue:23 Volume:59 Page:17509-17518
ISSN:0020-1669
Container-title:Inorganic Chemistry
language:en
Short-container-title:Inorg. Chem.

Author:

Castro Abril C.¹^ORCID,Balcells David¹^ORCID,Repisky Michal²^ORCID,Helgaker Trygve¹,Cascella Michele¹^ORCID

Affiliation:

1. Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033, Blindern, 0315 Oslo, Norway

2. Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT-The Arctic University of Norway, 9037 Tromsø, Norway

Funder

Norges Forskningsr?d

H2020 Marie Sklodowska-Curie Actions

Publisher

American Chemical Society (ACS)

Subject

Inorganic Chemistry,Physical and Theoretical Chemistry

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.0c02753

Reference75 articles.

1. Activation of C−H Bonds by Metal Complexes

2. Understanding and exploiting C–H bond activation

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

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

5. Formation and Reactivity of a Porphyrin Iridium Hydride in Water: Acid Dissociation Constants and Equilibrium Thermodynamics Relevant to Ir–H, Ir–OH, and Ir–CH2– Bond Dissociation Energetics

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3. Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations;The Journal of Chemical Physics;2024-03-18

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