Structural and spectroscopic analysis of 3 4 phenylpiperazin 1 yl methyl 5 thiophen 2 yl 2 3 dihydro 1 3 4 oxadiazole 2 thionewith experimental FT IR Laser Raman techniques and ab initiocalculations
Yazarlar (6)
Fatmah A.M. Al-Omary College Of Pharmacy, Suudi Arabistan
Prof. Dr. Mustafa KARAKAYA Sinop Üniversitesi, Türkiye
Yusuf Sert Yozgat Bozok University, Türkiye
Nadia G. Haress College Of Pharmacy, Suudi Arabistan
Ali A. El-Emam College Of Pharmacy, Suudi Arabistan
Çaʇri Çirak
Erzincan Binali Yıldırım Üniversitesi, Türkiye
Erzincan Binali Yıldırım Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q3) | ||
| Dergi ISSN | 0022-2860 Dergi Bilgileri (2014) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 11-2014 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-11-2014 |
| Cilt / Sayı / Sayfa | 1076 / 1 / 664–672 | DOI | 10.1016/j.molstruc.2014.08.035 |
| Makale Linki | http://www.sciencedirect.com/science/article/pii/S0022286014008655 | ||
| UAK Araştırma Alanları |
Atom, Molekül ve Lazer Fiziği
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| Özet |
| Experimental and theoretical harmonic vibrational frequencies of 3-[(4-phenylpiperazin-1-yl)methyl]-5-(thiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione have been investigated in this paper. Experimental FT-IR (400-4000 cm-1) and Laser-Raman spectra (100-4000 cm-1) of title compound in solid phase have been recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been also calculated using ab initio Hartree Fock (HF), density functional theory (B3LYP hybrid functional) methods with 6-311++G(d,p) basis set, for the first time. Assignments of vibrational frequencies have been performed by potential energy distribution (PED) analysis. Total density of state (TDOS) diagrams analysis has been also presented for title compound. Theoretical optimized geometric parameters and vibrational frequencies have been compared with the corresponding experimental data, and they have been shown to be in a good agreement with each other. Besides, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been found. |
| Anahtar Kelimeler |
| 1,3,4-Oxadiazole | Density functional theory | FT-IR spectra | Hartree-Fock | Laser-Raman spectra | Piperazine |
Science Direct
Structural and spectroscopic analysis of 3 4 phenylpiperazin 1 yl methyl 5 thiophen 2 yl 2 3 dihydro 1 3 4 oxadiazole 2 thionewith experimental FT IR Laser Raman techniques and ab initiocalculations
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 8 |
| Scopus | 9 |