异核反夹心配合物[M(AIP)](C5H5)[M'(AIP)](M,M'=V,Cr,Mn)潜在的自旋交叉和价态互变

对反夹心体系M(AIP)](C₅H₅)M'(AIP)](M, M'=V, Cr, Mn; AIP=1-氨基-3-亚氨基-1-丙烯脱氢阴离子, C₃N₂ {\mathrm{H}}_5^{-} )进行了理论研究. 结果表明, V-Cr体系存在五重态、 七重态和九重态的多稳态构型; Cr-Mn体系存在三重态、 五重态和七重态的多稳态构型. 在上述体系中, 金属原子的价态会随着异构体自旋态的不同而有所改变, V, Cr和Mn原子均可出现+1和+2价. 由于V-Cr和Cr-Mn体系一些双稳态构型间的自旋交叉能垒较低, 这使自旋交叉和价态互变过程变得可能. 解离能的研究结果表明, V-Cr体系解离能较大, 而Cr-Mn体系解离能略小, 两类体系均较稳定. M(AIP)](C₅H₅)M'(AIP)]存在自旋交叉和价态互变的可能性, 并具有较好的解离稳定性, 具有成为分子磁性材料的潜能.

Potential Spin Crossover and Valence Tautomerism of Hetero-nuclear Inverse Sandwiches [M(AIP)](C5H5)[M'(AIP)](M,M'=V,Cr, Mn) †

The inverse sandwiches M(AIP)](C₅H₅)M'(AIP)](M, M'=V, Cr, Mn; AIP=dehydro-genated-1-amino-3-imino-prop-1-ene anion, C₃N₂ {\mathrm{H}}_5^{-} ) were theoretically studied. The calculated results show that V-Cr system has the quintet, septet, and nonet multistable states; and Cr-Mn system has the triplet, quintet and septet multistable states. In these systems, the valence states of metal atoms vary with the spin states of isomers, the variable valence states of +1 and +2 could be observed in V, Cr and Mn atoms. Due to the low spin crossing barriers between some bistable states of V-Cr and Cr-Mn systems, the spin crossover and valence tautomerism become possible. Since M(AIP)](C₅H₅)M'(AIP)] not only performs the spin crossover and valence tautomerism, but also has the stability against dissociation, these molecules are potential candidate for molecular magnetic materials.