Molecular structure and vibrational bands and chemical shift assignments of 4-allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione by DFT and ab initio HF calculations
Yazarlar (4)
Prof. Dr. Tuncay KARAKURT Ondokuz Mayis Üniversitesi, Türkiye
Muharrem Diner Ondokuz Mayis Üniversitesi, Türkiye
Ahmet Etin
Bingöl Üniversitesi, Türkiye
Bingöl Üniversitesi, Türkiye
Memet Ekerci
Firat Üniversitesi, Türkiye
Firat Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy | ||
| Dergi ISSN | 1386-1425 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 09-2010 |
| Kabul Tarihi | 12-04-2026 | Yayınlanma Tarihi | – |
| Cilt / Sayı / Sayfa | 77 / 1 / 189–198 | DOI | 10.1016/j.saa.2010.05.006 |
| Makale Linki | [{”content-version”:”vor”,”content-type”:”text/xml”,”intended-application”:”text-mining”,”URL”:”https://api.elsevier.com/content/article/PII:S138614251000257X?httpAccept=text/xml”},{”content-version”:”vor”,”content-type”:”text/plain”,”intended-applic | ||
| Özet |
| The title molecule, 4-allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione (C11H11N3OS), was synthesized and characterized by IR-NMR spectroscopy and single-crystal X-ray diffraction. The compound crystallizes in the monoclinic space group is P21/c, a=9.0907(5)Å, b=9.1288(7)Å, c=13.6222(7)Å, α=90°, β=98.442 (4), γ=90° and V=2683.7(6)Å3, F(000)=488, Dx=1.386g/cm3. In addition to the molecular geometry from X-ray experiment, the molecular geometry, vibrational frequencies, gauge including atomic orbital (GIAO) 1H and 13C chemical shift values of the title compound in the ground state have been calculated using the Hartree-Fock (HF) and density functional method (DFT/BLYP and DFT/B3LYP) with 6-31G(d) basis set. To determine conformational flexibility, molecular energy profile of the title compound was obtained by HF/6-31G(d) calculations with respect to selected degree of torsional … |
| Anahtar Kelimeler |
| DFT | HF | IR spectra | Molecular electrostatic potential | NMR | X-ray structure determination |
Science Direct
Molecular structure and vibrational bands and chemical shift assignments of 4-allyl-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione by DFT and ab initio HF calculations
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 106 |
| Scopus | 10 |
| Web of Science | 83 |