Molecular Structural Properties of [n]-Annulene (n = 8, 10, 12, 14) and its Boron Nitride Derivatives: Analysis of NMR, NBO, ELF and PDI
Yazarlar (2)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Central Tehran Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Central Tehran Branch, İran
| Makale Türü | Özgün Makale (SCOPUS dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Structural Chemistry | ||
| Dergi ISSN | 0022-4766 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | |||
| Makale Dili | İngilizce | Basım Tarihi | 02-2020 |
| Cilt / Sayı / Sayfa | 61 / 2 / 207–224 | DOI | 10.1134/S0022476620020055 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-85087974563&partnerID=MN8TOARS | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| Due to the importance of structural properties of annulene in physical and inorganic chemistry, the trajectory of the NBO to MO evolution can be written as natural atomic orbitals (NAO) → natural hybrid orbital (NHO) → natural bond orbital (NBO) → natural semi-localized MO (NLMO) → MO. The electron density distribution in this [n]-annulene series (both ions and molecules) (n = 8, 10, 12, 14) is investigated by NMR, NBO, ELF, FLU, and PDI analyses. The (4n+2)π and also 4nπ systems (Hückel’s rule) on variants of those compounds via the localized orbital localization (LOL) and electron localized function (ELF) are discussed, and a diatropic ring current (aromatic) is also distinguished for some other paratropic currents (anti-aromatic). The NHO direction and bond bending deviations from the line of nuclear centers are exhibited for understanding the situation of π and σ orbitals. In this work, for each NAO function … |
| Anahtar Kelimeler |
| annulene structures | aromaticity | current density induced | diatropic | ELF | LOL | paratropic |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları |