类过渡金属重碱土金属稳定的大 2π 芳香族六元铝/铟环

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-10-09 DOI:10.1016/j.cplett.2024.141676

Mingxiao Jin , Xinde Li , Peng Jin

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引用次数: 0

摘要

密度泛函理论计算显示，四个半夹心 Ae(MH)6（Ae = Sr 或 Ba；M = Al 或 In）复合物都具有大的六元 Al6/In6 环，并具有罕见的 2π 芳香性。这六个分子与两个 Ca 类似物一起，都表现出良好的热力学和动力学稳定性。重 Ca/Sr/Ba 原子可以通过涉及其 ns、(n - 1)p 甚至 (n - 1)d 轨道的离子和共价相互作用有效地稳定两个六角环。我们的工作不仅为新兴的 2π 芳环家族增添了新成员，而且还证明了 Ca/Sr/Ba 的过渡金属样行为在稳定新型金属芳环结构中的关键作用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Large 2π aromatic six-membered Al/In rings stabilized by transition-metal-like heavy alkaline earth metals

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Large 2π aromatic six-membered Al/In rings stabilized by transition-metal-like heavy alkaline earth metals

Density functional theory calculations revealed that four half-sandwich Ae(MH)₆ (Ae = Sr or Ba; M = Al or In) complexes all feature large six-membered Al₆/In₆ rings with rare 2π aromaticity. Together with two Ca analogues, these six molecules all exhibit good thermodynamic and kinetic stabilities. Heavy Ca/Sr/Ba atoms can effectively stabilize the two hexagonal rings via both ionic and covalent interactions involving their ns, (n − 1)p and even (n − 1)d orbitals. Our work not only adds new members to the emerging 2π-aromatic ring family, but also demonstrates the critical role of the transition-metal-like behavior of Ca/Sr/Ba in stabilizing novel metalloaromatic ring structures.

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.