| Yazarlar |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye |
| 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, η1,η2 and Dipole moment have been taken into account using GIAO method at the B3LYP method with the 6-31++G∗∗ basis set in the gas phase. |
| Anahtar Kelimeler |
| DFT (density functional theory) | Hartree-fock (Hf) | Isothiocyanates | Nmr chemical shielding parameters | Quantum-mechanical (Qm) |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Journal of Computational and Theoretical Nanoscience |
| Dergi ISSN | 1546-1955 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 11-2015 |
| Cilt No | 12 |
| Sayı | 11 |
| Sayfalar | 4358 / 4367 |
| Doi Numarası | 10.1166/jctn.2015.4366 |
| Makale Linki | http://dx.doi.org/10.1166/jctn.2015.4366 |
