Structural and spectroscopic analysis of 3-[(4-phenylpiperazin-1-yl) methyl]-5-(thiophen-2-yl)-2, 3-dihydro-1, 3, 4-oxadiazole-2-thione with experimental (FT-IR, Laser-Raman …
Yazarlar (6)
Fatmah AM Al-Omary
Prof. Dr. Mustafa KARAKAYA Sinop Üniversitesi, Türkiye
Yusuf Sert
Nadia G Haress
Ali A El-Emam
Prof. Dr. Çağrı Çırak Sinop Üniversitesi
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q3) | ||
| Makale Dili | – | Basım Tarihi | 11-2014 |
| Cilt / Sayı / Sayfa | 1076 / 0 / 664–672 | DOI | – |
| Makale Linki | https://www.sciencedirect.com/science/article/pii/S0022286014008655 | ||
| UAK Araştırma Alanları |
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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 … |
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