ANALYSIS OF LOCALIZED ORBITALS IN AZABORA DERIVATIVES OF [8] ANNULENE: IN THE VIEWPOINT OF AROMATICITY AND INDUCED RING CURRENTS
Yazarlar (1)
Prof. Dr. Majıd MONAJJEMI The University Of Texas At Austin, Amerika Birleşik Devletleri
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Structural Chemistry | ||
| Dergi ISSN | 0022-4766 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 10-2020 |
| Cilt / Sayı / Sayfa | 61 / 10 / 1551–1567 | DOI | 10.1134/S0022476620100078 |
| Özet |
| The electron density distributions among a series of [8] annulene (both ions and molecules) and its azabora derivatives, including its ions [BnNnC(8–2n) H8 (n = 1, 2, 3, 4)], are investigated by NBO and NMR analyses. The (4n+2)π and 4nπ systems (Hückel′s Rule) in these compounds are discussed via the localized orbital localization and electron localized function. A diatropic ring current (aromatic) and paratropic current (antiaromatic) are distinguished. The natural hybrid orbital (NHO) direction and bond bending deviations from the line of nuclear centers are exhibited for understanding the states of π and σ orbitals. For B2 N2 C4 H8 |
| Anahtar Kelimeler |
| annulene | aromaticity | diatropic | ELF | induced current density | LOL | paratropic |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 4 |
| Scopus | 4 |