中文摘要：

对金属多重键配合物Cp2M2（μ-B4N4H8）（M=V, Cr, Mn, Fe）的结构和成键进行了理论研究,并与Cp2 M2（μ-C8 H8）进行对比.计算结果表明,在Cp2 M2（μ-B4 N4 H8）基态构型中, B4 N4 H8配体均以硼为桥原子,金属原子的配位数均为5.其中, Cp2M2（μ-B4N4H8）（M=V, Cr, Mn）基态的结构和成键都与Cp2M2（μ-C8H8）非常接近；而Cp2Fe2（μ-B4N4H8）基态结构与Fe为4配位的Cp2Fe2（μ-C8H8）有所不同. Cp2M2（μ-B4N4H8）（ M=V, Cr, Mn, Fe）基态结构分别为含V-V三重键的三态、含Cr-Cr三重键的单态、含Mn-Mn双键的三态及含Fe-Fe单键的单态.

英文摘要：

The geometry and bonding of metal-metal multiple bond complexes Cp2 M2 （μ-B4 N4 H8 ） （ M=V, Cr, Mn, Fe） were theoretically investigated and compared with Cp2 M2（μ-C8 H8 ） . The calculated results show that in the ground states of Cp2 M2 （μ-B4 N4 H8 ） , the ligands B4 N4 H8 are all with B bridging atoms, the coordination numbers of M atom are all five. Among them, the structure and bonding of ground state of Cp2 M2（μ-B4 N4 H8 ） （ M = V, Cr, Mn ） are very close to Cp2 M2 （μ-C8 H8 ）; while the ground state of Cp2 Fe2（μ-B4 N4 H8 ） is different with Cp2 Fe2 （μ-C8 H8 ） containing four-coordinated Fe. The ground-states of Cp2 M2（μ-B4 N4 H8 ） （ M=V, Cr, Mn, Fe） are respectively triplet state with V-V triple bond, singlet state with Cr-Cr triple bond, triplet state with Mn-Mn double bond, and singlet state with Fe-Fe single bond.