【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Cp2M2(μ-C8H8)进行对比.计算结果表明,在Cp2M2(μ-B4N4H8)基态构型中,B4N4H8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.更多还原

【Abstract】 The geometry and bonding of metal-metal multiple bond complexes Cp2M2( μ-B4N4H8)( M=V,Cr,Mn,Fe) were theoretically investigated and compared with Cp2M2( μ-C8H8). The calculated results show that in the ground states of Cp2M2( μ-B4N4H8),the ligands B4N4H8 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 Cp2M2( μ-B4N4H8)( M = V,Cr,Mn) are very close to Cp2M2( μ-C8H8); while the ground state of Cp2Fe2( μ-B4N4H8) is different with Cp2Fe2( μ-C8H8) containing four-coordinated Fe. The ground-states of Cp2M2( μ-B4N4H8)( 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.更多还原