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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Experimental charge density in an oxidized trinuclear iron complex using 15 K synchrotron and 100 K conventional single-crystal X-ray diffraction
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Experimental charge density in an oxidized trinuclear iron complex using 15 K synchrotron and 100 K conventional single-crystal X-ray diffraction

机译：使用15 K同步加速器和100 K常规单晶X射线衍射的氧化三核铁配合物中的实验电荷密度

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摘要

The experimental electron density distribution in a crystal consisting of the simplest conceivable trinuclear carboxylate-bridged iron-mu(3)-oxo dianion with two alpha-picolinium cations has been determined using both synchrotron (15 K) and conventional (100 K) X-ray diffraction data. The constituent trinuclear oxo-centered molecule consists of six mu(2-)bridging formate groups between the iron pairs, while the axial ligand for all iron atoms is another formate group. The compound {[Fe3O(HCOO)(6)(HCOO)(3)](2-)center dot H2O center dot 2(alpha-CH3NC5H5)(+)}, (1) crystallizes in the monoclinic space group P2(1)/m with charge assisted hydrogen bonds linking the alpha-picolinium cations to the trinuclear groups. The chemical bonding in the weakly asymmetric Fe3O-core of 1 has been examined through the use of the quantum theory of atoms in molecules, and in combination with experimental d-orbital populations, a significant electron sharing is observed between the Fe atoms and the central oxygen. The central oxygen exhibits clear sp(2) hybridization, and the iron atoms have valence shell charge concentrations in all metal-ligand bond directions. The relative bond strengths are evaluated based upon the charge density distribution and found to be in accordance with the geometrical results. Integrated group charges follow expectations from formal chemical valences.
机译：使用同步加速器（15 K）和常规（100 K）X-射线法测定了由最简单的可想象的三核羧酸盐桥联的铁-mu（3）-氧代二阴离子与两个α-吡啶啉阳离子组成的晶体中的实验电子密度分布射线衍射数据。组成三核氧中心分子由铁对之间的六个mu（2-）桥接甲酸酯基组成，而所有铁原子的轴向配体是另一个甲酸酯基。化合物{[Fe3O（HCOO）（6）（HCOO）（3）]（2-）中心点H2O中心点2（alpha-CH3NC5H5）（+）}，（1）在单斜空间群P2（1）中结晶/ m，带有将α-吡啶啉阳离子与三核基团连接的电荷辅助氢键。通过使用分子中原子的量子理论，研究了1的弱不对称Fe3O核中的化学键合，并与实验的d轨道种群结合，观察到Fe原子与中心原子之间存在显着的电子共享氧。中央氧表现出清晰的sp（2）杂交，并且铁原子在所有金属-配体键的方向上具有价壳电荷浓度。基于电荷密度分布评估相对结合强度，并且发现其与几何结果一致。综合团体收费遵循正式化学价的预期。

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