科研之友
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摘要
The factors affecting the cyclopalladation of amines are explored by a comparison of the energy differences between the cyclopalladated amine and the free ligand for a series of compounds. Four factors are considered: the substituents in the nitrogen atom (primary vs. tertiary amines), the hybridization (sp(2) or sp(3)) of the metalated carbon atom, the number of members in the metallacycle ring (four, five, or six), and the presence of electron-donor or -acceptor groups. The trends that arise from these calculations, performed at the B3LYP level of theory, are compared with the experimental data available.
- 出版日期2005-10-21
