Sigma-aromaticity and sigma-antiaromaticity in saturated inorganic rings |
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Authors: | Li Zhen-Hua Moran Damian Fan Kang-Nian Schleyer Paul von Ragué |
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Affiliation: | Center for Theoretical Chemical Physics, Laboratory of Molecular Catalysis & Innovative Material Department of Chemistry, Fudan University, Shanghai 200433, China. |
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Abstract: | The magnetic properties of a series of inorganic saturated rings, (SiH2)n, (GeH2)n, (NH)n, (PH)n, (AsH)n, On, Sn, and Sen (n = 3-6), exhibit zigzag behavior with ring size resembling that of aromatic and antiaromatic Hückel pi-systems and (CH2)n rings. Computed GIAO-SCF nucleus-independent chemical shifts (NICS) and localized (LMO) NICS analysis indicate that the sigma-ring electrons are chiefly responsible for this zigzag behavior. This evidence for sigma-aromaticity is further supported by theoretical strain energy (TSE). The Hückel 4n + 2/4n aromaticity/antiaromaticity rule for pi-electron systems applies well to the smaller saturated rings. |
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