环b[18]碳单硼氮取代类似物的芳香性及取代效应

IF 3.1 3区化学 Q3 CHEMISTRY, PHYSICAL Chemical Physics Letters Pub Date : 2025-02-01 Epub Date: 2024-12-12 DOI:10.1016/j.cplett.2024.141816

Xiaoyu Cheng , Chuanzhi Sun , Xueli Cheng

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引用次数: 0

摘要

在ω (b97x - d /def2-TZVP)水平上研究了9个环[18]碳类似物的单环BNC16的几何结构和相对稳定性，利用单纯由π电子贡献的定域轨道定位器（LOL-π）分析和相互作用区指示（IRI）分析考虑了电子离域，并定量了分布在每个原子上的π键电子。亲核位和亲电位用轨道加权对偶描述子预测。等化学屏蔽表面（ICSS）显示了明显的芳构性和π电子的高离域性，并通过其大的Iring指数和AV1245值进一步证实了这一点。

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Aromaticity and substitution effect of the mono-boron-nitrogen-replaced analogues of cyclo[18]carbon

The geometrical structures and relative stability of 9 monocyclic BNC₁₆, which are analogues of cyclo[18]carbon, were investigated at ωB97X-D/def2-TZVP level, the electron delocalization was considered by the localized orbital locator purely contributed by π electrons (LOL-π) analysis and the interaction region indicator (IRI) analysis, and the π bonding electrons distributed on each atom were quantified. The nucleophilic and electrophilic sites were predicted by the orbital-weighted dual descriptor. The pronounced aromaticity and the high delocalization of π electrons were demonstrated by the iso-chemical shielding surface (ICSS), and were further confirmed by their large I_ring indices and the AV1245 values.

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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.