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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Theoretical study of the exchange coupling substituting Mo-V with W-V in four cyano-bridged M ' M-9(6) (M ' = Mn-II or Ni-II; M = Mo-V or W-V) systems
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Theoretical study of the exchange coupling substituting Mo-V with W-V in four cyano-bridged M ' M-9(6) (M ' = Mn-II or Ni-II; M = Mo-V or W-V) systems

机译：在四个氰基桥联的M'M-9（6）（M'= Mn-II或Ni-II; M = Mo-V或W-V）系统中用Mo-V用W-V交换交换耦合的理论研究

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摘要

Magnetic properties of four high-spin molecules [M ' {M '(MeOH)(3)}(8)(mu-CN)(30){M(CN)(3)}(6)] (M ' = Mn-II and M = Mo-V for A; M ' = Mn-II and M = W-V for B; M ' = Ni-II and M = Mo-V for C; M ' = Ni-II and M = WV for D) have been investigated using hybrid density functional theory (DFT) B3LYP with LANL2DZ basis set. Our calculations suggest that models [M '(mu-CN)(6){M(CN)(7)}(6)](16-) (M ' = Mn-II and M = Mo-V for A(6); M ' = Mn-II and M = W-V for B-6; M ' = Ni-II and M = Mo-V for C-6; M ' = Ni-II and M = W-V for D-6) and [M '(MeOH)(3)(mu-CN)(3){M(CN)(7)}(3)](7-) (M ' = Mn-II and M = MoV for A(3); M ' = MnII and M = W-V for B-3; M ' = Ni-II and M = Mo-V for C-3; M ' = Ni-II and M = W-V for D-3) are good candidates to model the complete molecular structures of A, B, C and D. For all complexes and models, the antiferromagnetic or ferromagnetic exchange interactions through equatorial cyanides are all stronger than those through apical cyanides. In Mn9M6 (A and B) systems, substituting Mo with W always enhances the antiferromagnetic interactions for the apical and equatorial cyanides and the different C-brid-N-brid-Mn angles, but the behavior is more complicated for Ni9M6 (C and D). Moreover, the calculated Delta(xy) values of a series of binuclear models according to Kahn-Briat model were used to confirm our conclusions.
机译：四个高自旋分子[M'{M'（MeOH）（3）}（8）（mu-CN）（30）{M（CN）（3）}（6）的磁性）（M'= Mn -II和M = A的Mo-V; M'= Mn-II和B的W = WV; M'= Ni-II和M = C的Mo-V; M'= Ni-II且M = WV D）已使用具有LANL2DZ基础集的混合密度泛函理论（DFT）B3LYP进行了研究。我们的计算表明模型[M'（mu-CN）（6）{M（CN）（7）}（6）]（16-）（M'= Mn-II和M = Mo-V对于A（6 ）;对于B-6，M'= Mn-II和M = WV;对于C-6，M'= Ni-II和M = Mo-V;对于D-6，M'= Ni-II和M = WV）和[M'（MeOH）（3）（mu-CN）（3）{M（CN）（7）}（3）]（7-）（对于A（3），M'= Mn-II和M = MoV ;对于B-3，M'= MnII，M = WV;对于C-3，M'= Ni-II，M = Mo-V;对于D-3，M'= Ni-II，M = WV）是对A，B，C和D的完整分子结构进行建模。对于所有配合物和模型，通过赤道氰化物的反铁磁或铁磁交换相互作用都比通过顶部氰化物的反铁磁相互作用强。在Mn9M6（A和B）系统中，用W代替Mo总是会增强顶部和赤道氰化物以及不同的C-brid-N-brid-Mn角的反铁磁相互作用，但是对于Ni9M6（C和D ）。此外，根据Kahn-Briat模型计算的一系列双核模型的Delta（xy）值用于证实我们的结论。

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