原镤化物(V)的单氧键是否比我们想象的要弱?

Tamara Shaaban, Hanna Oher, Jean Aupiais, Julie Champion, André Severo Pereira Gomes, Claire Le Naour, Melody Maloubier, Florent Réal, Eric Renault, Xavier Rocquefelte, Bruno Siberchicot, Valérie Vallet, Rémi Maurice
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引用次数: 0

摘要

键距是特定化学键性质的最简单、最明显的指标。然而,对于稀有化学来说,它可能还没有被牢固确立。在这篇通讯中,我们将根据可靠的量子力学计算,并在广泛的方法学研究支持下,证明形式上的三重原镤化物(V)单氧键在固态和溶液中的预测长度比以前报告的要长。此外,我们还利用额外的计算来证明,所关注的 Pa-OoxObond 比假定的 U-OylObond 对络合更敏感,这不仅体现在键距方面,还体现在与有效键倍率相关的更精细的键描述符方面。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Is the protactinium(V) mono-oxo bond weaker than what we thought?
The bond distance is the simplest and most obvious indicator of the nature of a given chemical bond. However, for rare chemistry, it may happen that it is not yet firmly established. In this communication, we will show that the formally-triple protactinium(V) mono-oxo bond is predicted longer than what was previously reported in the solid state and in solution, based on robust quantum mechanical calculations, supported by an extensive methodological study. Furthermore, additional calculations are used to demonstrate that the Pa-Ooxo bond of interest is more sensitive to complexation than the supposedly analogous U-Oyl ones, not only in terms of bond distance but also of finer bond descriptors associated with the effective bond multiplicity.
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