Ab initio and semi-empirical computational studies on 5-hydroxy-4-methyl-5,6-di-pyridin-2-yl-4,5-dihydro-2H-[1,2,4]triazine-3-thione
Yazarlar (4)
Prof. Dr. Tuncay KARAKURT Ondokuz Mayis Üniversitesi, Türkiye
Muharrem Diner Ondokuz Mayis Üniversitesi, Türkiye
Alaaddin Ukurovali Firat Üniversitesi, Türkiye
Brahim Yilmaz Karamanoğlu Mehmetbey Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
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| Dergi Adı | Journal of Molecular Structure | ||
| Dergi ISSN | 0022-2860 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2011 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 991 / 1 / 186–201 | DOI | 10.1016/j.molstruc.2011.02.025 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0022286011001463 | ||
| Özet |
| The title compound, 5-hydroxy-4-methyl-5,6-di-pyridin-2-yl-4,5-dihydro-2H-[1,2,4]triazine-3-thione (C14H13N5OS), was prepared and characterized by electronic spectroscopy and single-crystal X-ray diffraction (XRD). The compound crystallizes in the triclinic space group P-1 with a=9.0126(7)Å, b=9.0126(7)Å, c=9.5199(8)Å, α=85.031(7)°, β=77.015(7)° and γ=67.983(6)°. In addition to 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 … |
| Anahtar Kelimeler |
| Ab initio calculations | Electronic structure | IR and NMR spectroscopy | NBO analysis | Onsager |
Science Direct
Ab initio and semi-empirical computational studies on 5-hydroxy-4-methyl-5,6-di-pyridin-2-yl-4,5-dihydro-2H-[1,2,4]triazine-3-thione
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 24 |
| Scopus | 1 |
| Web of Science | 12 |