| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Computational and Theoretical Nanoscience (Q3) | ||
| Dergi ISSN | 1546-1955 Dergi Bilgileri (2014) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2014 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-04-2014 |
| Cilt / Sayı / Sayfa | 11 / 4 / 1178–1183 | DOI | 10.1166/jctn.2014.3479 |
| Makale Linki | http://dx.doi.org/10.1166/jctn.2014.3479 | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
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| 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 | |
| Web of Science | 3 |
| Scopus | 6 |
| Google Scholar | 5 |
| Dergi Adı | Journal of Computational and Theoretical Nanoscience |
| Kısa Adı | J COMPUT THEOR NANOS |
| Yayıncı | AMER SCIENTIFIC PUBLISHERS |
| Açık Erişim | Hayır |
| ISSN | 1546-1955 |
| E-ISSN | 1546-1963 |
| Wos Quartile | Q3 |
| Scopus Quartile | Q2 |
| Tarandığı Indeksler | SCIE , Scopus |
| WoS Kategoriler | CHEMISTRY, MULTIDISCIPLINARY | MATERIALS SCIENCE, MULTIDISCIPLINARY | NANOSCIENCE & NANOTECHNOLOGY | PHYSICS, APPLIED | PHYSICS, CONDENSED MATTER |
| Scopus Kategoriler | ELECTRICAL AND ELECTRONIC ENGINEERING | MATERIALS SCIENCE (MISCELLANEOUS) | CHEMISTRY (MISCELLANEOUS) | COMPUTATIONAL MATHEMATICS | CONDENSED MATTER PHYSICS | NANOSCIENCE AND NANOTECHNOLOGY |