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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Exploring the coordinative adaptation and molecular shapes of trinuclear (Cu2MII)-M-II (M = Zn/Cd) complexes derived from salen type Schiff bases: structural and theoretical studies
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Exploring the coordinative adaptation and molecular shapes of trinuclear (Cu2MII)-M-II (M = Zn/Cd) complexes derived from salen type Schiff bases: structural and theoretical studies

机译：探索源自Salen型席夫碱的三核（Cu2MII）-M-II（M = Zn / Cd）配合物的配合适应性和分子形状：结构和理论研究

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Three new trinuclear hetero-metallic complexes [(CuL)(2)Zn(NCS)(2)] (1), [(CuLR)(2)Zn(NCS)(mu(1,1)-NCS)] (2) and [(CuLR)(2)Cd(mu(1,3)-NCS)(2)] (4) have been synthesized using [CuL] and [CuLR] as "metalloligands" (where H2L = N, N'-bis(salicylidene)-1,3-propanediamine and H2LR = N, N'-bis(2-hydroxybenzyl)-1,3-propanediamine). All three complexes are characterized by elemental analysis, spectroscopic methods and single crystal XRD. Complex 1 is an angular trinuclear species, in which two terminal four-coordinate square planar "metalloligands" [CuL] are coordinated to a central Zn(II) through double phenoxido bridges along with two mutually cis nitrogen atoms of terminal isothiocyanate ions as is usually found in such complexes. In contrast, in complex 2, the two terminal "metalloligands" [CuLR] are square pyramidal, as one of the SCN- ions makes an unusual mu(1,1)-NCS bridge between copper centers while the other one coordinates to Zn(II) through a N atom in a usual fashion making its geometry also square pyramidal. For 4 which possesses an angular trinuclear structure, in addition to double phenoxido bridges from two terminal [CuLR], both the SCN- ions are S-bonded to Cd(II) and form a bridge (cis-mu(1,3)-SCN) between Cd(II) and each of the terminal Cu(II) ions. This structure is different from its unreduced analogue in which NCS-was N-terminal coordinated to Cd(II) (3/3'). All the structures have been optimized using density functional theory (DFT) calculations. It has been found that for H2L, optimized structures like 1 and 2 differ only by 0.4 kcal mol(-1) but the H2LR structure 2 is more stable by 5.5 kcal mol(-1) than the structure resembling 1. For Cd(II) complexes also, H2L optimized structures such as 3 and 4 do not differ significantly in energy (1.0 kcal mol(-1)) but the H2LR structure 4 is more stable than that of 3 by 4.6 kcal mol(-1). In fact, structure 4 has been found to be the most stable one among the other possible isomers of H2LR.
机译：三个新的三核杂金属配合物[（CuL）（2）Zn（NCS）（2）]（1），[（CuLR）（2）Zn（NCS）（mu（1,1）-NCS）]（2 ）和[（CuLR）（2）Cd（mu（1,3）-NCS）（2）]（4）已使用[CuL]和[CuLR]作为“金属配体”（其中H2L = N，N' -双（水杨亚基）-1,3-丙二胺和H 2LR = N，N'-双（2-羟基苄基）-1,3-丙二胺）。这三种配合物均通过元素分析，光谱法和单晶XRD表征。配合物1是一个有角三核物质，其中两个末端四坐标方形平面“金属配体” [CuL]通过双苯氧基桥与末端异硫氰酸根离子的两个相互顺式氮原子通常配位至中心Zn（II）。在这种复合物中发现。相反，在复合物2中，两个末端“金属配体” [CuLR]是方形锥体，因为其中一个SCN离子在铜中心之间形成了不寻常的mu（1,1）-NCS桥，而另一个正与Zn（ II）以通常的方式通过一个N原子使其几何形状也呈金字塔形。对于具有角三核结构的4，除了来自两个末端[CuLR]的双苯氧基桥以外，两个SCN-离子均通过S键与Cd（II）结合并形成桥（cis-mu（1,3）- Cd（II）和每个末端Cu（II）离子之间的SCN）。这种结构与其未还原的类似物不同，在后者中，NCS的N端与Cd（II）（3/3'）配位。所有结构都使用密度泛函理论（DFT）计算进行了优化。已经发现，对于H2L，优化的结构（如1和2）仅相差0.4 kcal mol（-1），但H2LR结构2比类似的结构更稳定5.5 kcal mol（-1）。对于Cd（II ）也是复杂的，H2L优化的结构（如3和4）的能量（1.0 kcal mol（-1））没有显着差异，但H2LR结构4比3的结构更稳定4.6 kcal mol（-1）。实际上，已经发现结构4是H2LR的其他可能的异构体中最稳定的一个。

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