Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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The Structural Features and Rotational Barriers in Indenyl Allyl Metal Complexes

  • Sungkwon Kang (Department of Chemistry, Chungnam National University)
  • Published : 1989.12.20
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Abstract

The electronic structure, conformational preferences, and rotational barriers have been studied for transition metal indenyl allyl complexes by means of extended Huckel calculations. After geometrical optimization the exo conformation of allyl moiety is favored over the endo. The rotational barrier of indenyl ring in (Indenyl)Mo(CO)_2(Allyl)$ is computed to be 3.8 kcal/mol. Population analysis is applied to account for the conformational preferences and rotational barriers. A series of substituted allyl complexes has been also optimized. It shows steric hindrance plays a crucial role in setting the allyl orientation.

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