DFT modelling of a diphosphane − N-heterocyclic carbene–Rh(i) pincer complex rearrangement: a computational evaluation of the electronic effects in C–P bond activation-Reference-Cited by-同舟云学术

DFT modelling of a diphosphane − N-heterocyclic carbene–Rh(i) pincer complex rearrangement: a computational evaluation of the electronic effects in C–P bond activation

Published:2018 Issue:8 Volume:47 Page:2662-2669
ISSN:1477-9226
Container-title:Dalton Transactions
language:en
Short-container-title:Dalton Trans.

Author:

Qin H.-L.¹²³⁴⁵,Leng J.¹²³⁴⁵,Zhang W.¹²³⁴⁵,Kantchev E. A. B.⁶⁷⁸⁹^ORCID

Affiliation:

1. State Key Laboratory of Silicate Materials for Architectures and School of Chemistry

2. Chemical Engineering

3. and Life Science

4. Wuhan University of Technology

5. Wuhan 430070

6. School of Chemistry and Chemical Engineering

7. Hefei University of Technology

8. Hefei 230009

9. People's Republic of China

Abstract

DFT calculations confirmed that the rearrangement of a PCP-Rh-H pincer to a CCP-Rh-phosphane pincer occured by C–P oxidative addition (ΔG^‡ = 29.5 kcal mol⁻¹, rate-determining step), followed by P–H reductive elimination (ΔG^‡ = 4.8 kcal mol⁻¹).

Funder

Wuhan University of Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Inorganic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/DT/C7DT04759B

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