| 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 (σiso) and the anisotropy shielding (σaniso, Δσ ... |
| Anahtar Kelimeler |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Journal of Computational and Theoretical Nanoscience |
| Dergi Tarandığı Indeksler | |
| 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://www.scopus.com/inward/record.url?eid=2-s2.0-84964931688&partnerID=MN8TOARS |
| Atıf Sayıları | |
| Google Scholar | 54 |
