Issue 41, 2010
From the journal:

Dalton Transactions

A DFT study on the Pd-mediated decarboxylation process of aryl carboxylic acids†

Liqin Xue,a   Weiping Su*b  and  Zhenyang Lin*a  

* Corresponding authors

a Department of Chemistry, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong, China
E-mail: chzlin@ust.hk
Fax: +852 23587361
Tel: +852 2358 7379

b State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, China
E-mail: wpsu@fjirsm.ac.cn
Tel: +86-591-8377 1575

Abstract

Decarboxylation process in a series of PdL2X(η2-OOCArR) complexes 2OSR (L = DMSO; X = OOCCF3−; R = H, OMe, NO2, Me and CN) with substituent R at an ortho, meta or para position were investigated with the aid of density functional theory calculations. Through our study, we found that the OOCCF3− ligand is not just a spectator ligand but assists the decarboxylation process. The results indicated that electron-donating substituents have greater promotion effect than electron-withdrawing substituents on the decarboxylation process. An ortho substituent in the substrate ligands OOCArR− is normally necessary for a successful decarboxylation. The reason behind this has been explained.

Graphical abstract: A DFT study on the Pd-mediated decarboxylation process of aryl carboxylic acids

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Article information

DOI
https://doi.org/10.1039/C0DT00491J
Article type
Paper
Submitted
18 May 2010
Accepted
09 Jul 2010
First published
09 Sep 2010

Dalton Trans., 2010,39, 9815-9822

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A DFT study on the Pd-mediated decarboxylation process of aryl carboxylic acids

L. Xue, W. Su and Z. Lin, Dalton Trans., 2010, 39, 9815 DOI: 10.1039/C0DT00491J

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