| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Computational and Theoretical Nanoscience (Q4) | ||
| Dergi ISSN | 1546-1955 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2014 |
| Cilt / Sayı / Sayfa | 11 / 4 / 1178–1183 | DOI | 10.1166/jctn.2014.3479 |
| Makale Linki | http://dx.doi.org/10.1166/jctn.2014.3479 | ||
| Özet |
| In this work quantum chemical calculations was focused on the interaction between antioxidant compounds and single-walled carbon nanotubes (SWCNT) as well. Malva sylvestris L. is one of the Iranian plants that already known to have various medicinal properties since several decade ago, were evaluated for their antioxidant compounds. Most of these bioactive properties correlating with antioxidant activity of phenolic compounds found in the plants. In this research the interaction of ancistroquinone as a bioactive extract of Malva sylvestris and carbon nanotube (CNTancistroquinone) are examined using density functional theory (DFT) and 6–31G* basis set has been applied to analyze the substituent effect on the electronic structural parameters and thermodynamic properties. We have studied the effect of with different functional groups in the active site of Malva sylvestris L. extract. This study involves … |
| Anahtar Kelimeler |
| Antioxidant | Br | Cl | CNT-Ancistroquinone | F | Malva Sylvestris L. | NMR | Single Wall Carbon Nanotube (SWCNT) | Thermodynamic Properties |
| Atıf Sayıları | |
| Google Scholar | 5 |
| Web of Science | 3 |
| Scopus | 6 |
| Dergi Adı | Journal of Computational and Theoretical Nanoscience |
| Yayıncı | American Scientific Publishers |
| Açık Erişim | Hayır |
| ISSN | 1546-1955 |
| E-ISSN | 1546-1963 |
| CiteScore | 1,4 |
| SJR | 0,172 |
| SNIP | 0,567 |