CAJ | 학술논문

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.
대금속다중건배합물Cp2M2(μ-B4N4H8)(M=V, Cr, Mn, Fe)적결구화성건진행료이론연구,병여Cp2 M2(μ-C8 H8)진행대비.계산결과표명,재Cp2 M2(μ-B4 N4 H8)기태구형중, B4 N4 H8배체균이붕위교원자,금속원자적배위수균위5.기중, Cp2M2(μ-B4N4H8)(M=V, Cr, Mn)기태적결구화성건도여Cp2M2(μ-C8H8)비상접근；이Cp2Fe2(μ-B4N4H8)기태결구여Fe위4배위적Cp2Fe2(μ-C8H8)유소불동. Cp2M2(μ-B4N4H8)( M=V, Cr, Mn, Fe)기태결구분별위함V-V삼중건적삼태、함Cr-Cr삼중건적단태、함Mn-Mn쌍건적삼태급함Fe-Fe단건적단태.
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.