Browsing by Author "Rafiee Y."

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    An Aromaticity Study of Localized and Non-Localized Orbitals in (Formula presented.), and (Formula presented.) (n = 0, 1, 2) Rings
    (2023-01-01) Monajjemi M.; Rafiee Y.; Mollaamin F.; Shahriari S.
    Abstract: Several ions of (Formula presented.) rings in viewpoint of diatropic situation (aromatic) and also paratropic position (anti-aromatic) have been studied. By this work, it has been exhibited that some of these ion rings presented planar and some others exhibit a quasi-planar structures, due to Jahn–Teller and pseudo Jahn–Teller effects. Via this effort, we demonstrated that the global aromaticity or global anti-aromaticity can be assigned on the 4n + 2 (or 4n) electron counting rule for either π- or σ-electrons in the planar structures. In addition, the structures of these ions have been discussed computationally and confirmed via comparisons of experimental photoelectron spectrophotometry.