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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Bond Multiplicity in Transition-Metal Complexes:Applications of Two-Electron Valence Indices
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Bond Multiplicity in Transition-Metal Complexes:Applications of Two-Electron Valence Indices

机译：过渡金属配合物中的键多重性：两个电子价指数的应用

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摘要

In the present study the applicability of the bond multiplicities from the Nalewajski and Mrozek valence indices was demonstrated for a variety of transition metal-based systems.The Nalewajski-Mrozek valence indices and bond multiplicity indices have been implemented in the Amsterdam Density Functional program.Selected examples comprise the carbonyl complexes(selected tetra-and hexacarbonyls,binary monocarbonyls of the first-row transition metals),phosphines,the ligands'trans-influence,as well as multiple metal-ligand and metal-metal bonds.The results show that the calculated bond multiplicity indices correspond well to experimental predictions based on bond lengths and vibrational frequencies for all discussed classes of complexes.Almost perfect linear correlation between the bond indices and vibrational frequencies was observed for carbonyls and the oxo complexes;the calculated bond multiplicity reproduces the accepted order for the trans-influence of different ligands,rationalizes unusually low vibrational freqencies in the[OSO3N]~-complex compared to other nitrido complexes,explains the geometrical asymmetry in the M0O3 solid,and confirms the multiple character of the metal-metal bond in the[Re2Cl8]~(2-)complex.Thus,the Nalewajski and Mrozek method can be successfully used as a supplementary analysis tool for electronic structure for studies involving transition metal complexes.
机译：在本研究中，证明了Nalewajski和Mrozek价指数的键多重性在各种过渡金属基系统中的适用性.Amsterdam Density Functional program已实施了Nalewajski-Mrozek价指数和键多重性指数。实例包括羰基配合物（选择的四和六羰基，第一行过渡金属的二元单羰基），膦，配体的反式影响以及多个金属配体和金属-金属键。对于所有讨论的配合物类别，计算出的键多重指数与基于键长和振动频率的实验预测非常吻合。对于羰基化合物和羰基配合物，观察到键指数和振动频率之间几乎完美的线性相关;所计算的键多重性再现了公认的对不同配体进行反式影响的顺序，使您合理化[OSO3N]〜-络合物的振动频率相对于其他氮化物络合物而言较低，说明了MoO3固体中的几何不对称性，并证实了[Re2Cl8]〜（2-）络合物中金属-金属键的多重特征。因此，Nalewajski和Mrozek方法可以成功地用作电子结构的辅助分析工具，用于涉及过渡金属配合物的研究。

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