(N,n) SWCNTs and (m,m) SWBNNTs complexes with ginger: Anti-cancer plant
Yazarlar (1)
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Computational and Theoretical Nanoscience | ||
| Dergi ISSN | 1546-1955 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | |||
| Makale Dili | İngilizce | Basım Tarihi | 01-2016 |
| Cilt / Sayı / Sayfa | 13 / 5 / 3426–3435 | DOI | 10.1166/jctn.2016.5010 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84982903489&partnerID=MN8TOARS | ||
| Özet |
| In this work adsorption of Ginger plant over (n,n) SWCNTs in viewpoints of physical chemistry properties have been investigated. In this research, we have studied the NMR properties, binding energy and thermochemistry analysis for some molecules in the molecular active sites with different functional groups of Ginger extract. These molecules are series of chemical homologs differentiated by the length of their un-branched alkyl chains. In addition, The Shogaols, paradols and another homologous series such as Zingerone and Gingerols have been studied as two forms one isolated and second @ binding with various (n,n) SWCNTs. This species contains biologically active constituents including the non-volatile pungent principles that produce a "hot" sensation in the mouth. This study involves substitution of the functional group of methyl in the active site of these molecules with other functional group such as Cl, F, Ethyl, Phenyl, OH. The QM/MM calculations and Monte-Carlo simulation were carried out with the Abinitio and DFT methods. |
| Anahtar Kelimeler |
| Abinitio | Anticancer | DFT | Ginger | Nmr |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 1 |