Literature DB >> 16839038

Sigma-aromaticity and sigma-antiaromaticity in saturated inorganic rings.

Zhen-Hua Li1, Damian Moran, Kang-Nian Fan, Paul von Ragué Schleyer.   

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.

Year:  2005        PMID: 16839038     DOI: 10.1021/jp048541o

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  3 in total

1.  Natural bond orbital, nuclear magnetic resonance analysis and hybrid-density functional theory study of σ-aromaticity in Al₂F₆, Al₂Cl₆, Al₂Br₆ and Al₂I₆.

Authors:  Davood Nori-Shargh; Hooriye Yahyaei; Seiedeh Negar Mousavi; Akram Maasoomi; Hakan Kayi
Journal:  J Mol Model       Date:  2013-03-02       Impact factor: 1.810

2.  Ring Strain Energies of Three-Membered Homoatomic Inorganic Rings El3 and Diheterotetreliranes El2Tt (Tt = C, Si, Ge): Accurate versus Additive Approaches.

Authors:  Alicia Rey Planells; Arturo Espinosa Ferao
Journal:  Inorg Chem       Date:  2022-08-24       Impact factor: 5.436

3.  Structure and Stability of Aromatic Nitrogen Heterocycles Used in the Field of Energetic Materials.

Authors:  He-Hou Zong; Chuang Yao; Chang Q Sun; Jian-Guo Zhang; Lei Zhang
Journal:  Molecules       Date:  2020-07-15       Impact factor: 4.411

  3 in total

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