电场作用下金属串配合物［Ru3(dpa)4］L2(L=Cl,C≡N,C≡CPh)结构的理论研究

Theoretical Study on the Structures of Metal String Complexes ［Ru_3(dpa)_4］L_2(L=Cl, C≡N, C≡CPh) under the Electric Field

    摘要
  • Abstract: As a potential molecular wire, metal string complexes ［Ru_3(dpa)_4］L_2(1: L=Cl, 2: CN, 3: CCPh) under an external electric field along the Ru^6+_3 chain were investigated with the density functional theory at BP86 level and the Natural Bond Orbital Theo

     

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