Science in China Series B: Chemistry

, Volume 42, Issue 1, pp 83–88 | Cite as

Ab initio study of the transition-metal carbene cations

  • Jihai Li
  • Dacheng Feng
  • Shengyu Feng
Article
Received:

Abstract

The geometries and bonding characteristics of the first-row transition-metal carbene cations MCH 2 + were investigated byab initio molecular orbital theory (HF/LAYL2DZ). All of MCH 2 k are coplanar. In the closed shell structures the C hlnds to M with double bonds:while in the open shell structures the partial double bonds are formed. because one of the σ and π orbitals is singly occupied. It is mainly the π-type overlap between the 2p x orbital of C and 4p x , 3d xx orbitals of M+ that forms the π orbitals. The dissociation energies of C—M bond appear in periodic trend from Sc to Cu. Most of the calculated band dissociation energies are close to the experimental ones.

Keywords

transition-metal carbene cation geometry molecular orbital bond dissociath energy ab initio calculations 
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Copyright information

© Science in China Press 1999

Authors and Affiliations

  • Jihai Li
    • 1
  • Dacheng Feng
    • 1
  • Shengyu Feng
    • 1
  1. 1.Chemical College of Shandong UniversityJi’nanChina

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