Acta Phys. -Chim. Sin. ›› 1987, Vol. 3 ›› Issue (01): 48-54.doi: 10.3866/PKU.WHXB19870109

• ARTICLE • Previous Articles     Next Articles

ELECTRON STRUCTURE OF OPEN-RING SANDWICH COMPOUNDS OF 3d METAL

Guo Chunxiao; Liu Juzheng   

  1. Department of Chemist; Institute of Theoritical Chemistry; Jilin; University; Changchun
  • Received:1985-09-18 Revised:1986-04-13 Published:1987-02-15

Abstract: Open-ring pentadienyl sandwich compounds of 3d metal have been investigated by EHMO method in detail. Some properties of gound state for these compounds are obtained. The calculated conformation angles for Ti, V, Cr, Fe are 90°, 90°, 83°, 60°respectively, All these are well in agreement with the values got from the ex- periment.
A further discussion has been made on dependence of the stabilities of dif- ferent geometric configuration of open-ring sandwich compounds upon the δ-bond.