张胜楠, 莫小婵, 陈彤, 周沃华, 徐志广, 许旋*. 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[J]. 华南师范大学学报(自然科学版), 2015, 47(2): 39-47. doi: 10.6054/j.jscnun.2014.12.019
引用本文: 张胜楠, 莫小婵, 陈彤, 周沃华, 徐志广, 许旋*. 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[J]. 华南师范大学学报(自然科学版), 2015, 47(2): 39-47. doi: 10.6054/j.jscnun.2014.12.019
Zhang Shengnan, Mo Xiaochan, Chen Tong, Zhou Wohua, Xu Zhiguang, Xu Xuan*. 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[J]. Journal of South China Normal University (Natural Science Edition), 2015, 47(2): 39-47. doi: 10.6054/j.jscnun.2014.12.019
Citation: Zhang Shengnan, Mo Xiaochan, Chen Tong, Zhou Wohua, Xu Zhiguang, Xu Xuan*. 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[J]. Journal of South China Normal University (Natural Science Edition), 2015, 47(2): 39-47. doi: 10.6054/j.jscnun.2014.12.019

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

  • 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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