| Yazarlar |
Majid Monajjemi
|
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi |
| 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 |
| 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 |
| Atıf Sayıları | |
| WoS | 1 |
| SCOPUS | 4 |
