Nb11O15-。作为一种持久的球形反芳香族团簇

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-10-15 DOI:10.1016/j.cplett.2024.141687

Peter L. Rodríguez-Kessler , Alvaro Muñoz-Castro

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引用次数: 0

摘要

要为进一步的材料形成持久的分子单元，就必须深入了解现有物种的丰富多样性。Nb11O15- 簇具有相当大的前沿轨道间隙和特殊的稳定性。它的电子结构表示一个部分填充的 1F 超原子壳，不符合球形芳香族物种的 2(N + 1)2 Hirsh 规则。我们的研究结果揭示了球形反芳香族行为，这在文献中很少见。此外，为了从根本上理解所核算的结果，我们还讨论了二磁和顺磁对整体磁性行为的贡献。因此，Nb11O15- 是一种有趣的氧化桥式团簇，具有作为稳定团簇单元的球形反芳香性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Nb11O15−. As a persistent spherical antiaromatic cluster

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Nb11O15−. As a persistent spherical antiaromatic cluster

The formation of persistent molecular units for further materials requires acquiring insights into the rich versatility of available species. The Nb₁₁O₁₅⁻ cluster exhibits a sizable frontier orbital gap with particular stability. Its electronic structure denotes a partially filled 1F superatomic shell, not fulfilling the 2(N + 1)² Hirsh rule for spherical aromatic species. Our results unravel a spherical antiaromatic behavior, which is scarce in literature. Furthermore, to gain a fundamental understanding of the accounted results, both diamagnetic and paramagnetic contributions to the overall magnetic behavior are discussed. Thus, Nb₁₁O₁₅⁻ is an interesting oxo-bridged cluster, featuring spherical antiaromaticity as a stable cluster unit.

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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.