Ellipticity, PDI and FLU, Evaluation of Aromaticity Indexes During Substituting B &N Atoms in Poly-Annulene
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kastamonu Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(ESCI dergilerinde yayınlanan tam makale)
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| Dergi Adı | Biointerface Research in Applied Chemistry | ||
| Dergi ISSN | 2069-5837 Dergi Bilgileri (2020) | ||
| Dergi Tarandığı Indeksler | SCOPUS | ||
| Makale Dili | İngilizce | Basım Tarihi | 07-2020 |
| Cilt / Sayı / Sayfa | 11 / 1 / 8298–8317 | DOI | 10.33263/BRIAC111.82988317 |
| Makale Linki | https://biointerfaceresearch.com/wp-content/uploads/2020/07/20695837111.82988317.pdf | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| 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 |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları |