The counterintuitive aromaticity of bent metallabenzenes: A theoretical exploration - Details

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Abstract：

Metallabenzenes,　a　type　of　aromatic　compound　that　includes　metal　atoms,　have　opened　up　new　avenues　for　creating　materials　with　unique　properties.　A　distinctive　feature　of　metallabenzenes　is　the　significant　deviation　of　their　metal　atoms　from　the　planar　configuration　of　the　C5　ring,　a　phenomenon　that　paradoxically　enhances　their　aromatic　character.　In　this　investigation,　we　propose　that　this　counterintuitive　increase　in　aromaticity　upon　geometric　distortion　is　governed　by　the　interactions　of　frontier　orbitals　in　the　σ-space.　This　insight　not　only　corroborates　the　previously　suggested　role　of　σ-space　orbitals　in　inducing　geometric　non-planarity　in　metallabenzenes　but　also　underscores　their　pivotal　contribution　to　the　compounds＇　enhanced　aromaticity.　As　a　result,　this　work　broadens　the　scope　of　the　σ-control　mechanism,　highlighting　its　usefulness　for　the　rational　design　of　functional　metalla-aromatic　materials.　©　2025

Keyword：

Functional materials Metalla-aromaticity Metallabenzenes NICS σ-Control

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[ 1 ] [Zhou Q.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, 350002, China
[ 2 ] [Zhou Q.]University of Chinese Academy of Sciences, Beijing, 100049, China
[ 3 ] [Chen X.-M.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, 350002, China
[ 4 ] [Chen X.-M.]College of Chemistry, Fuzhou University, Fuzhou, 350108, China
[ 5 ] [Qin X.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, 350002, China
[ 6 ] [Qin X.]University of Chinese Academy of Sciences, Beijing, 100049, China
[ 7 ] [Chen Z.-N.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, 350002, China
[ 8 ] [Chen Z.-N.]University of Chinese Academy of Sciences, Beijing, 100049, China
[ 9 ] [Chen Z.-N.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen, 361005, China
[ 10 ] [Chen J.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, 350002, China
[ 11 ] [Chen J.]University of Chinese Academy of Sciences, Beijing, 100049, China
[ 12 ] [Chen J.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen, 361005, China
[ 13 ] [Zhuang W.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, 350002, China
[ 14 ] [Zhuang W.]University of Chinese Academy of Sciences, Beijing, 100049, China
[ 15 ] [Zhuang W.]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, Xiamen, 361005, China

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Source ：

Chinese Chemical Letters

ISSN： 1001-8417

Year： 2025

Issue： 4

Volume： 36

9 . 4 0 0

JCR@2023

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ESI Highly Cited Papers on the List： 0 Unfold All

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30 Days PV： 1

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