戊唑、五磷和环戊二烯阴离子的键合和芳香性：一项综合研究

IF 15.6 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Journal of the American Chemical Society Pub Date : 2024-12-19 DOI:10.1021/jacs.4c14515

Shailja Jain, David Danovich, Slavko Radenković, Sason Shaik

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引用次数: 0

摘要

本研究考察了Christe et al.（2002）检测到的五唑酸阴离子（[环- n5 -]， (a)）的π离域、π成键情况和芳构性。为了获得更广阔的视角，我们研究了等π电子种[环- p5 -] (b)和[环-(CH)5 -] (c)。VB分析表明，所研究的三种分子具有显著的共振稳定性，这表明它们具有较高的共振能值。利用电子芳构指数和磁性芳构指数对其芳构性进行了综合分析，结果表明，3种阴离子均表现出较强的π芳构性和较弱的σ芳构性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Unraveling the Bonding and Aromaticity of Pentazole, Pentaphosphole, and Cyclopentadiene Anions: A Comprehensive Study

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Unraveling the Bonding and Aromaticity of Pentazole, Pentaphosphole, and Cyclopentadiene Anions: A Comprehensive Study

This study investigates π-delocalization, π-bonding situations, and aromaticity of the pentazolate anion ([cyclo-N₅^–], (a)), which was detected by Christe et al. in 2002. To gain a broader perspective, we investigated the iso-π-electronic species [cyclo-P₅^–] (b) and [cyclo-(CH)₅^–] (c). VB analyses reveal that the three studied molecules display significant resonance stabilization, as indicated by their high resonance energy values. A comprehensive analysis of aromaticity was conducted using electronic and magnetic aromaticity indices, revealing that all three anions exhibit strong π-aromaticity and relatively weak σ-aromaticity.

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来源期刊

Journal of the American Chemical Society 化学-化学综合

CiteScore

24.40

自引率

6.00%

发文量

2398

审稿时长

1.6 months

期刊介绍： The flagship journal of the American Chemical Society, known as the Journal of the American Chemical Society (JACS), has been a prestigious publication since its establishment in 1879. It holds a preeminent position in the field of chemistry and related interdisciplinary sciences. JACS is committed to disseminating cutting-edge research papers, covering a wide range of topics, and encompasses approximately 19,000 pages of Articles, Communications, and Perspectives annually. With a weekly publication frequency, JACS plays a vital role in advancing the field of chemistry by providing essential research.