Ellipticity, PD1 and FLU, Evaluation of Aromaticity Indexes During Substituting B & N Atoms in Poly-Annulene
Yazarlar (2)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Central Tehran Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Central Tehran Branch, İran
Makale Türü Açık Erişim Özgün Makale (ESCI dergilerinde yayınlanan tam makale)
Dergi Adı Biointerface Research in Applied Chemistry
Dergi ISSN 2069-5837 Wos Dergi Scopus Dergi
Makale Dili İngilizce Basım Tarihi 02-2021
Cilt / Sayı / Sayfa 11 / 1 / 8298–8317 DOI 10.33263/BRIAC111.82988317
Makale Linki http://www.scopus.com/inward/record.url?eid=2-s2.0-85089604201&partnerID=MN8TOARS
Özet
A close relationship between chemical shift and magnetic criteria for aromaticity arouses a deeper view for probing and modeling of induced current density in π systems through external magnetic fields. The (4n+2) π systems aromatic are studied on variants of Azabora Derivatives of [8] Annulene (BnNnC(8-2n)H8) via the localized orbital localization (LOL) and electron localized function (ELF) by considering the density functional calculation. By this work, it has been predicted a fourelectron dia-tropic (aromatic) ring current for (4n+2) π variants of Bn NnC(8-2n) H8 and a two-electron para-tropic (anti-aromatic) current for (4n) π. With the HOMO and LUMO energies and also HOMO/LUMO overlapping in whole space, it is possible to predict the transition states from delocalized to-localized currents in all variant mentioned compounds in the viewpoint of aromaticity and anti-aromaticity. In addition, the nucleus independent chemical shifts (NICS), HOMA, Ellipticity, Aromatic Fluctuation index (FLU), and para delocalization index (PDI) values confirm the amounts of aromaticity and anti-aromaticity in those rings.
Anahtar Kelimeler
Aromaticity | Current density induced | LOL and ELF | Paratropic and diatropic article
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Web of Science 2
Scopus 4
Ellipticity, PD1 and FLU, Evaluation of Aromaticity Indexes During Substituting B & N Atoms in Poly-Annulene

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