AIM and NBO analyses on the interaction between SWCNT and cyclophosphamide as an anticancer drug: A density functional theory study
Yazarlar (2)
Zahra Felegari Islamic Azad University, Science And Research Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Theoretical and Computational Chemistry | ||
| Dergi ISSN | 0219-6336 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 05-2015 |
| Cilt / Sayı / Sayfa | 14 / 3 / – | DOI | 10.1142/S0219633615500212 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84930181848&partnerID=MN8TOARS | ||
| Özet |
| In this work, the molecular structures of single-walled carbon nanotube (SWCNT), cyclophosphamide and cyclophosphamide-SWCNT complex were optimized B3LYP/6-31Glevel of theory. The nanotube used in this study was a (5,5) SWCNT including 150 C atoms. The NBO analysis showed that the transfer electron can be occurred from the lone pair of oxygen (donor atom) in the cyclophosphamide to the Ï'or Iorbitals of the carbon atoms (acceptor atoms) in the SWCNT. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and energy gap (HOMO-LUMO) were calculated for the studied structures and the results indicated the stability of the complex. In addition, the calculated chemical shift isotropy (Ï') and the chemical shift anisotropy (Î"Ï') confirmed the interaction between cyclophosphamide and SWCNT. Also, the results of the atoms in molecule (AIM) theory indicated that the H |
| Anahtar Kelimeler |
| AIM theory | chemical shift | Cyclophosphamide | DFT | NBO |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 19 |
| Scopus | 38 |