Density functional theory study and anti-cancer properties of shyshaq plant: In view point of nano biotechnology
Yazarlar (8)
Mahsa Ali Akbari Zadeh Islamic Azad University, Science And Research Branch, İran
Hadi Lari Islamic Azad University, Science And Research Branch, İran
Leyla Kharghanian Islamic Azad University, Science And Research Branch, İran
Ebrahim Balali Islamic Azad University, İran
Ramona Khadivi Islamic Azad University, North Tehran Branch, İran
Hooriye Yahyaei Islamic Azad University, Zanjan Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
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 | 01-2015 |
| Cilt / Sayı / Sayfa | 12 / 11 / 4358–4367 | DOI | 10.1166/jctn.2015.4366 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84964931688&partnerID=MN8TOARS | ||
| Özet |
| In this research, Quantum-mechanical calculations were performed at the HF method with the STO-3G, 6-31G, 6-31G∗, 6-31G∗∗, 6-31+G∗∗ and 6-31++G∗∗ basis sets and at the BLYP and B3LYP method with the STO-3G, 6-31G, 6-31G∗, 6-31G∗∗, 6-31+G∗∗ and 6-31++G∗∗ basis sets in the gas phase at 298 temperature. According to these theoretical results of IR, we extracted thermo chemical parameter such as Energy (ΔE Kcal/mol). The optimizations of (2-fluoro-2-isothiocyanatoethyl)benzene, (2-chloro-2 isothiocyanatoethyl)benzene, (2-bromo-2- isothiocyanatoethyl)benzene, (2 isothiocyanatopropyl)benzene, (2-isothiocyanato Butyl)benzene and (1-isothiocyanatoethane-1,2-diyl)di benzene are carried out including exchange and correlation contributions using BLYP and B3LYP. Also, nuclear shielding parameters of Compounds, such as chemical shift isotropic value (∗iso) and the anisotropy shielding (∗aniso, Δ∗), charge, η |
| Anahtar Kelimeler |
| DFT (density functional theory) | Hartree-fock (Hf) | Isothiocyanates | Nmr chemical shielding parameters | Quantum-mechanical (Qm) |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 101 |