| Yazarlar |
Majid Monajjemi
|
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi |
|
Narges Najaflou
|
|
Hossein Sakhaeinia
|
| 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 |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Russian Journal of Physical Chemistry A |
| Dergi ISSN | 0036-0244 |
| Dergi Tarandığı Indeksler | SCI-Exp, SCOPUS, CCR Database, Chemistry Server Reaction Center, Curation, Current Contents Physical Chemical & Earth Sciences, Essential Science Indicators, Reaction Citation Index, Reference Master, Sophia |
| Makale Dili | İngilizce |
| Basım Tarihi | 10-2022 |
| Cilt No | 96 |
| Sayı | 10 |
| Sayfalar | 2222 / 2231 |
| Doi Numarası | 10.1134/S0036024422100247 |
| Atıf Sayıları | |
| WoS | 2 |
| SCOPUS | 2 |
