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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Ellipticity, pdi and flu, evaluation of aromaticity indexes during substituting b &n atoms in polyannulene    
Yazarlar (2)
Majid Monajjemi
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi
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 yayımlanan 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
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
WoS 2
SCOPUS 4
Ellipticity, pdi and flu, evaluation of aromaticity indexes during substituting b &n atoms in polyannulene

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