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Ellipticity, pdi and flu, evaluation of aromaticity indexes during substituting b &n atoms in polyannulene    
Yazarlar (2)
Majid Monajjemi
Islamic Azad University, Central Tehran Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Islamic Azad University, Central Tehran Branch, İran
Devamını Göster
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
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayınlanan tam makale
Dergi Adı Biointerface Research in Applied Chemistry
Dergi ISSN 2069-5837 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler SCOPUS
Makale Dili İngilizce
Basım Tarihi 01-2021
Cilt No 11
Sayı 1
Sayfalar 8298 / 8317
Doi Numarası 10.33263/BRIAC111.82988317