Chem. J. Chinese Universities ›› 1986, Vol. 7 ›› Issue (12): 1122.

• Articles • Previous Articles     Next Articles

The Quantum Calculation for the Structural Rule of the Transition Metallic Heteroboranes

Li Zhiru1, Li Qianshu2, Tang Aoqing2   

  1. 1. Department of Chemistry, Institute of Theoretical;
    2. Chemistry, Jilin University, Changchun
  • Received:1985-07-30 Online:1986-12-24 Published:1986-12-24

Abstract: In this paper we have calculated various polyhedral skeletons of the transition metallic heteroboranes,FenB6-n(n=0,1,...,6)by using the Hoffmann's program of EHMOmethod,verified and discussed the structural rule of the thansition metllic heteroboranes proposed by us.BMO+NBMO=4n1+9n2-Fwhere BMO+NBMOstands for the number of valence bonding and non-bonding molecular orbitals,n1 and n2 are respectively the numbers of main group and transition metal atoms in the skeleton of a heteroboranes,and Fis the number only depending on the geometry of the skeleton,and discussed some properties of the skeletons.As example,we also calculated C6H5FeB9C2H11 and its skeleton by the same method to compare each other.

TrendMD: