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
Islamic Azad University, Science And Research Branch, İran
Hadi Lari
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
Leyla Kharghanian
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
Ebrahim Balali
Islamic Azad University, İran
Islamic Azad University, İran
Ramona Khadivi
Islamic Azad University, North Tehran Branch, İran
Islamic Azad University, North Tehran Branch, İran
Hooriye Yahyaei
Islamic Azad University, Zanjan Branch, İran
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 (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Computational and Theoretical Nanoscience (Q2) | ||
| Dergi ISSN | 1546-1955 Dergi Bilgileri (2015) | ||
| 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 | ||
| UAK Araştırma Alanları |
Ziraat, Orman ve Su Ürünleri
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| 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 |