Computation provides chemical insight into the diverse hydride NMR chemical shifts of [Ru(NHC)4(L)H]0/+ species (NHC = N-heterocyclic carbene; L = vacant, H2, N2, CO, MeCN, O2, P4, SO2, H−, F− and Cl−) and their [Ru(R2PCH2CH2PR2)2(L)H]+ congeners-Reference-Cited by-同舟云学术

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Computation provides chemical insight into the diverse hydride NMR chemical shifts of [Ru(NHC)4(L)H]0/+ species (NHC = N-heterocyclic carbene; L = vacant, H2, N2, CO, MeCN, O2, P4, SO2, H−, F− and Cl−) and their [Ru(R2PCH2CH2PR2)2(L)H]+ congeners

Published:2017 Issue:9 Volume:46 Page:2861-2873
ISSN:1477-9226
Container-title:Dalton Transactions
language:en
Short-container-title:Dalton Trans.

Author:

Häller L. Jonas L.¹²³⁴,Mas-Marzá Elena⁵⁶⁷⁴,Cybulski Mateusz K.⁵⁶⁷⁴,Sanguramath Rajashekharayya A.⁸⁹¹⁰⁴,Macgregor Stuart A.¹²³⁴^ORCID,Mahon Mary F.⁵⁶⁷⁴,Raynaud Christophe¹¹¹²¹³¹⁴¹⁵^ORCID,Russell Christopher A.⁸⁹¹⁰⁴,Whittlesey Michael K.⁵⁶⁷⁴

Affiliation:

1. Institute of Chemical Sciences

2. Heriot-Watt University

3. Edinburgh

4. UK

5. Department of Chemistry

6. University of Bath

7. Bath BA2 7AY

8. School of Chemistry

9. University of Bristol

10. Bristol

11. Institut Charles Gerhardt

12. CNRS 5253

13. Université de Montpellier

14. 34 095 Montpellier Cedex 5

15. France

Abstract

Relativistic DFT calculations rationalise hydride NMR chemical shifts in a range of Ru complexes.

Funder

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Inorganic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2017/DT/C7DT00117G

Reference83 articles.

1. Dehydrogenation and Related Reactions Catalyzed by Iridium Pincer Complexes

2. Mechanisms of the H2-hydrogenation and transfer hydrogenation of polar bonds catalyzed by ruthenium hydride complexes

3. Hydride complexes of the transition metals

4. Catalytic C−H/Olefin Coupling

5. Catalytic Processes Involving Dihydrogen Complexes and Other Sigma-bond Complexes

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