Issue 42, 2011
From the journal:

Dalton Transactions

Theoretical study on the rearrangement of metallabenzenes to cyclopentadienyl complexes†

Chuan Shi,a   Tongxun Guo,a   Ka Chun Poon,a   Zhenyang Lin*a  and  Guochen Jia*a  

* Corresponding authors

a Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong
E-mail: chzlin@ust.hk, chjiag@ust.hk
Fax: +85223581594
Tel: +85223587379; +85223587361

Abstract

The thermodynamic and kinetic aspects of the rearrangement reactions of a series of metallabenzenes to cyclopentadienyl complexes have been investigated by DFT computational study in order to reveal how substituents on the metallacycle, ligands around the metal center, and metals affect the transformation. We found that substitutents and their locations on the metallacycle have a significant effect on the thermodynamics and kinetics of the rearrangement reactions.

Graphical abstract: Theoretical study on the rearrangement of metallabenzenes to cyclopentadienyl complexes

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Article information

DOI
https://doi.org/10.1039/C1DT10535C
Article type
Paper
Submitted
30 Mar 2011
Accepted
19 Jul 2011
First published
18 Aug 2011

Dalton Trans., 2011,40, 11315-11320

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Theoretical study on the rearrangement of metallabenzenes to cyclopentadienyl complexes

C. Shi, T. Guo, K. C. Poon, Z. Lin and G. Jia, Dalton Trans., 2011, 40, 11315 DOI: 10.1039/C1DT10535C

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