σ-aromaticity and σ-antiaromaticity in saturated inorganic rings

Zhen Hua Li, Damian Moran, Kang Nian Fan*, Paul Von Ragué Schleyer

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

54 Citations (Scopus)

Abstract

The magnetic properties of a series of inorganic saturated rings, (SiH 2) n, (GeH 2) n, (NH) n, (PH) n, (AsH) n, O n, S n, and Se n (n = 3-6), exhibit zigzag behavior with ring size resembling that of aromatic and antiaromatic Hückel π-systems and (CH 2) n rings. Computed GIAO-SCF nucleus-independent chemical shifts (NICS) and localized (LMO) NICS analysis indicate that the σ-ring electrons are chiefly responsible for this zigzag behavior. This evidence for σ-aromaticity is further supported by theoretical strain energy (TSE). The Hückel 4n + 2/4n aromaticity/antiaromaticity rule for π-electron systems applies well to the smaller saturated rings.

Original languageEnglish
Pages (from-to)3711-3716
Number of pages6
JournalJournal of Physical Chemistry A
Volume109
Issue number16
DOIs
Publication statusPublished - 28 Apr 2005
Externally publishedYes

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