Theoretical and spectroscopic studies of 5 fluoro isatin 3 N benzylthiosemicarbazone and its zinc II complex
Yazarlar (4)
Seda Sagdinc Kocaeli Üniversitesi, Türkiye
Baybars Köksoy Kocaeli Üniversitesi, Türkiye
Prof. Dr. Fatma Kandemirli Kocaeli Üniversitesi, Türkiye
Sevgi Haman Bayari Hacettepe Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure | ||
| Dergi ISSN | 0022-2860 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2009 |
| Cilt / Sayı / Sayfa | 917 / 2 / 63–70 | DOI | 10.1016/j.molstruc.2008.06.033 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0022286008004821 | ||
| UAK Araştırma Alanları |
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| Özet |
| The molecular parameters (bond lengths, bond angles, the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), the energy gap between EHOMO and ELUMO (ΔEHOMO–LUMO), dipole moment, charges on the atoms of 5-fluoro-isatin-3-(N-benzylthiosemicarbazone)) (H2FLB) as monomer were studied by HF and B3LYP methods using several basis sets. The cyclic trimer form of H2FLB was also reproduced. The new zinc(II) complex with H2FLB has been synthesized and characterized using elemental analysis, Fourier transform infrared spectroscopy (FT-IR), UV and 1H NMR spectra. Theoretical calculations have also been performed by HF method using 6-31G(d,p) and LanL2DZ basis sets. The assignments of bands observed in FT-IR spectrum for H2FLB and its Zn(II) complex have been made using ab initio and DFT methods. Some significant differences … |
| Anahtar Kelimeler |
| 5-Fluoro-isatin-3-thiosemicarbazone | DFT calculations | FT-IR spectra | HF calculations | Zinc complex |
Science Direct
Theoretical and spectroscopic studies of 5 fluoro isatin 3 N benzylthiosemicarbazone and its zinc II complex
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Scopus | 14 |
| Google Scholar | 185 |