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An Aromaticity Study of Localized and Non-Localized Orbitals in (Formula presented.), and (Formula presented.) (n = 0, 1, 2) Rings  
Yazarlar
Majid Monajjemi
Islamic Azad University, Central Tehran Branch, Iran
Yaser Rafiee
Islamic Azad University, Central Tehran Branch, Iran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye
Sara Shahriari
Islamic Azad University, Central Tehran Branch, Iran
Özet
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.
Anahtar Kelimeler
aromaticity | B clusters n | Jahn--Teller effect | pseudo‑Jahn--Teller effect
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayımlanan tam makale
Dergi Adı Russian Journal of Physical Chemistry A
Dergi ISSN 0036-0244
Makale Dili İngilizce
Basım Tarihi 01-2023
Cilt No 97
Sayı 1
Sayfalar 151 / 167
Doi Numarası 10.1134/S0036024423010223