Abstract
The classification of π-/σ-aromaticity depends on the electrons with the dominating contributions.Tra-ditionally,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),sup-ported by various aromaticity indices including ΔBL,NICS,EDDB,MCI,and AdNDP.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.
基金项目
Chinese National Natural Science Foundation(22231009)
University Development Fund at the Chinese University of Hong Kong,Shenzhen(UDF01003116)
NETL
NSTL
万方数据