Physical Chemistry Study of Graphite Liquid Exfoliation through (π-π) Interaction by (n)-Annulene
Yazarlar (4)
Prof. Dr. Majıd MONAJJEMI Kastamonu Üniversitesi, Türkiye
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kastamonu Üniversitesi, Türkiye
Narges Najaflou
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
Hossein Sakhaeinia
Islamic Azad University, Central Tehran Branch, İran
Islamic Azad University, Central Tehran Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Russian Journal of Physical Chemistry A | ||
| Dergi ISSN | 0036-0244 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 10-2022 |
| Cilt / Sayı / Sayfa | 96 / 10 / 2222–2231 | DOI | 10.1134/S0036024422100247 |
| Özet |
| Abstract: π–π Non-covalent interaction, especially important in intermolecular interactions involving (n)-Annulene-graphene aromatic rings in particular, is fundamental for exfoliate processes. The work detailed in this study involves the application of electronic structure for illuminating of the (π–π) interactions between (n)-Annulene solvents and graphene sheets. We have simulated the adsorption of several (n)-Annulene and its Aza-bora derivatives on a graphene sheet, using QM/MM method with ONIOM approach. The presences of these compounds significantly alter the overall magnitude of exfoliation due to (π–π) interactions between Annulene solvents and graphene through rising of the strong interactions including π-orbitals of the adsorbent. Adsorption of individual molecules and Aza-bora compound reflects a hierarchical balance of the especial interaction that determines the overall energy of adsorption. In addition, the nucleus independent chemical shifts (NICS) and statistical nucleus chemical shifts (S-NICS) values confirm the amounts of aromaticity and anti-aromaticity in those rings. |
| Anahtar Kelimeler |
| (n)-Annulene | (π–π) interaction | exfoliation | graphene | NICS |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 2 |
| Scopus | 2 |