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首页> 外文期刊>Chemistry: A European journal >Copper halide-bridged ruthenium telluride carbonyl complexes: Discovery of the semiconducting cluster chain polymer {[PPh4](2)[Te2Ru4(CO)(10)Cu4Br2Cl2]center dot THF}(infinity)
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Copper halide-bridged ruthenium telluride carbonyl complexes: Discovery of the semiconducting cluster chain polymer {[PPh4](2)[Te2Ru4(CO)(10)Cu4Br2Cl2]center dot THF}(infinity)

机译：卤化铜桥联的碲化钌钌羰基配合物：发现半导体簇链聚合物{[PPh4]（2）[Te2Ru4（CO）（10）Cu4Br2Cl2]中心点THF}（无穷大）

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A new series of Te-Ru-Cu carbonyl complexes was prepared by the reaction of K2TeO3 with [RU3(CO)(12)] in MeOH followed by treatment with PPh4X (X=Br, Cl) and [Cu(MeCN)(4)]BF4 or CuX (X=Br, Cl) in MeCN. When the reaction mixture of K2TeO3 and [RU3(CO)121 was first treated with PPh4X followed by the addition of [Cu(MeCN)4]BF4, doubly CuX-bridged Te2Ru4-based octahedral clusters [PPh4](2)[Te2Ru4(CO)(10)Cu2X2] (X=Br, [PPh4](2)[1]; X=Cl, [PPh4](2)]) were obtained. When the reaction mixture of K2TeO3 and [Ru-3(CO)(12)] was treated with PPh4X (X=Br, Q followed by the addition of CuX (X=Br, Cl), three different types of CuX-bridged Te-Ru carbonyl clusters were obtained. While the addition of PPh4Br or PPh4Cl followed by CuBr produced the doubly CuBr-bridged cluster 1, the addition of PPh4Cl followed by CuCl led to the formation of the Cu4Cl2-bridged bis-TeRu5-based octahedral cluster compound [PPh4](2)[{TeRu5(CO)(14)}(2)Cu4Cl2 ([PPh4](2)[3]). On the other hand, when the reaction mixture of K2TeO3 and [RU3(CO)121 was treated with PPh4Br followed by the addition of CuCl, the Cu(Br)CuCl-bridged Te2Ru-based octahedral cluster chain polymer {[PPh4](2)(Te2Ru4(CO)(10)- Cu4B2Cl2)center dot THF}(infinity) ({[PPh4](2)[4]center dot THF}(infinity)) was produced. The chain polymer {[PPh4](2)[4]center dot THF}(infinity) is the first ternary Te-Ru-Cu cluster and shows semiconducting behavior with a small energy gap of about 0.37 eV. It can be rationalized as resulting from aggregation of doubly CuX-bridged clusters 1 and 2 with two equivalents of CuCl or CuBr, respectively. The nature of clusters 1-4 and the formation and semiconducting properties of the polymer of 4 were further examined by molecular orbital calculations at the B3LYP level of density functional theory.
机译：通过使K2TeO3与[RU3（CO）（12）]在甲醇中反应，然后用PPh4X（X = Br，Cl）和[Cu（MeCN）（4）处理，制备了一系列新的Te-Ru-Cu羰基配合物）] BF4或MeCN中的CuX（X = Br，Cl）。当首先用PPh4X处理K2TeO3和[RU3（CO）121的反应混合物，然后添加[Cu（MeCN）4] BF4时，CuX桥联的基于Te2Ru4的八面体簇[PPh4]（2）[Te2Ru4（得到CO）（10）Cu 2 X 2]（X ＝ Br，[PPh 4]（2）[1]; X ＝ Cl，[PPh 4]（2）]）。当用PPh4X（X = Br，Q）处理K2TeO3和[Ru-3（CO）（12）]的反应混合物，然后添加CuX（X = Br，Cl）时，三种不同类型的CuX桥连的Te获得-Ru羰基簇，同时添加PPh4Br或PPh4Cl，然后加入CuBr生成了双CuBr桥连簇1，但添加PPh4Cl和CuCl导致形成了Cu4Cl2桥连的双TeRu5基八面体簇化合物。 [PPh4]（2）[{TeRu5（CO）（14）}（2）Cu4Cl2（[PPh4]（2）[3]）。另一方面，当K2TeO3与[RU3（CO）121的反应混合物用PPh4Br处理，然后添加CuCl，Cu（Br）CuCl桥连的Te2Ru基八面体簇链聚合物{[PPh4]（2）（Te2Ru4（CO）（10）-Cu4B2Cl2）中心点THF}（无穷大） ）（产生了{[PPh4]（2）[4]中心点THF}（无穷大））。链状聚合物{[PPh4]（2）[4]中心点THF}（无穷大）是第一个三元Te-Ru -Cu团簇，并表现出半导体行为，具有约0.37 eV的小能隙，因此可以合理化为resu从分别由两个当量的CuCl或CuBr构成的双CuX桥接簇1和2的聚集中获得。在密度泛函理论的B3LYP水平上，通过分子轨道计算进一步检查了簇1-4的性质以及聚合物4的形成和半导体性质。

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