| Yazarlar |
Seda Sagdinc
|
|
Köksoy Baybars
|
Prof. Dr. Fatma KANDEMİRLİ
Kocaeli Üniversitesi, Türkiye |
|
Bayari Sevgi Haman
|
| 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 in vibrational structures between ligand and Zn(HFLB)2 have been observed and discussed. © 2009. |
| Anahtar Kelimeler |
| 5-Fluoro-isatin-3-thiosemicarbazone | DFT calculations | FT-IR spectra | HF calculations | Zinc complex |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | Journal of Molecular Structure |
| Dergi ISSN | 0022-2860 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 01-2009 |
| Cilt No | 917 |
| Sayfalar | 63 / 70 |
| Doi Numarası | 10.1016/j.molstruc.2008.06.033 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0022286008004821 |
| Atıf Sayıları | |
| SCOPUS | 148 |
