| Could π-aromaticity cross an unsaturated system to a fully saturated one? |
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| 作者姓名： | Shicheng Dong Jun Zhu |
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| 作者单位： | 1.State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials (iChem), Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University;2.School of Science and Engineering, The Chinese University of Hong Kong |
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| 基金项目： | financial support from the Chinese National Natural Science Foundation No 22231009;the University Development Fund at the Chinese University of Hong Kong,Shenzhen No UDF01003116 |
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| 摘 要： | The classification of π-/σ-aromaticity depends on the electrons with the dominating contributions. Traditionally, π-and σ-aromaticity are used to describe the unsaturated and saturated systems, respectively.Thus, it is rarely reported that π-aromaticity is dominated in a saturated system. Here we demonstrate that π-aromaticity could be dominating in several fully saturated four-membered rings(4MRs), supported by various aromaticity indices including ΔBL, NICS, EDDB, MCI, and Ad NDP. The origin of suchπ-aromaticity in saturated rings could be attributed to an introduction of two additional electrons into the π-type LUMO of the parent neutral species. Our findings represent a novel approach to achieve π-aromaticity into a fully saturated system which has traditionally been dominated by σ-aromaticity.
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