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DFT Studies on Zirconium-Mediated Reactions

  • Yuxue Li
Chapter

Abstract

Organozirconium compounds are attractive intermediates in an impressive array of synthetic methodology and have received much attention in recent years. The structure of the intermediates, the reaction pathways, and the origin of the selectivity for several reactions involving organozirconium compounds were studied here using high level DFT methods.

Keywords

Effective Core Potential GAUSSIAN03 Program Distortion Energy Large Negative Charge Steric Energy 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  1. 1.State Key Laboratory of Organometallic Chemistry, Shanghai Institute of Organic ChemistryChinese Academy of SciencesShanghaiPeople’s Republic of China

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