Ab initio and semiempirical computational studies on 1-{(2E)-2-[(aminocarbonothioyl)hydrazono]-2-(3-mesityl-3-methylcyclobutyl)ethyl}-pyrrolidine-2,5-dione
Yazarlar (3)
Prof. Dr. Tuncay KARAKURT Ahi Evran Üniversitesi, Türkiye
Muharrem Dinçer Ondokuz Mayıs Üniversitesi, Türkiye
Alaaddin Çukurovalı Fırat Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | International Journal of Quantum Chemistry (Q2) | ||
| Dergi ISSN | 0020-7608 Dergi Bilgileri (2012) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2012 |
| Cilt / Sayı / Sayfa | 112 / 2 / 394–413 | DOI | 10.1002/qua.23032 |
| Makale Linki | http://doi.wiley.com/10.1002/qua.23032 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| The molecular geometry, vibrational frequencies, and gauge including atomic orbital (GIAO) 1H‐ and 13C NMR chemical shift values of the title compound in the ground state have been calculated using the Hartree‐Fock (HF) and density functional theory (DFT) methods with 6‐31G(d) basis sets, and compared with the experimental data. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters and the theoretical vibrational frequencies, and 1H‐ and 13C NMR chemical shift values show good agreement with experimental data. To determine conformational flexibility, the molecular energy profile of the title compound was obtained by semiempirical (AM1) calculations with respect to the selected torsion angle, which was varied from −180° to +180° in steps of 10°. The energetic behavior of the title compound in solvent media was examined using the B3LYP … |
| Anahtar Kelimeler |
| ab initio calculations | electronic structure | IR and NMR spectroscopy | Onsager |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 1 |
| Scopus | 1 |
| Google Scholar | 2 |