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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The Weak-Link Approach: Quantum Chemical Studies of the Key Binuclear Synthetic Intermediates
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The Weak-Link Approach: Quantum Chemical Studies of the Key Binuclear Synthetic Intermediates

机译:弱链接方法:关键双核合成中间体的量子化学研究

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摘要

Gradient-corrected density functional theory calculations have resulted in geometry-optimized structures for a series of six large dirhodium complexes that are important synthetic intermediates in the weak-link synthetic approach. Analysis of these computed structures and their electronic makeup (including natural localized molecular orbital (NLMO) bond order analysis, natural population analysis (NPA) atomic charges, atoms-in-molecules (AIM) calculations, single-point energy analysis, and calculated vibrational frequency analysis) has provided insight into subtle secondary ligand-ligand effects, which lead to product selection in the first step of this synthetic strategy toward supramolecular coordination complexes.
机译:梯度校正的密度泛函理论计算已为一系列六个大型dirhodium配合物生成了几何优化结构,这些配合物是弱链接合成方法中的重要合成中间体。分析这些计算的结构及其电子组成(包括自然局部分子轨道(NLMO)键序分析,自然总体分析(NPA)原子电荷,分子内原子(AIM)计算,单点能量分析和计算出的振动频率分析)提供了对微妙的二级配体-配体效应的洞察力,这些效应导致在该合成策略的超分子配位复合物的第一步中进行产品选择。

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