Experimental and Quantum Chemical Studies of 5 Fluoroisatin 3 N Cyclohexylthiosemicarbazone and Its Metal Complexes
Yazarlar (4)
S. Gunesdogdu Sagdinc Kocaeli Üniversitesi, Türkiye
Prof. Dr. Fatma Kandemirli Kastamonu Üniversitesi, Türkiye
B. Kksoy Marmara Üniversitesi, Türkiye
S. Haman Bayari
Hacettepe Üniversitesi, Türkiye
Hacettepe Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Phosphorus Sulfur and Silicon and the Related Elements (Q4) | ||
| Dergi ISSN | 1042-6507 Dergi Bilgileri (2012) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2012 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 20-07-2012 |
| Cilt / Sayı / Sayfa | 187 / 10 / 1243–1260 | DOI | 10.1080/10426507.2012.681405 |
| Makale Linki | http://www.tandfonline.com/doi/abs/10.1080/10426507.2012.681405 | ||
| UAK Araştırma Alanları |
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| Özet |
| Zn(II) and Ni(II) complexes of 5-fluoroisatin-3-[-(N-cyclohexylthiosemicarbazone)] (H2FIC) have been prepared and characterized structurally by means of elemental analyses, FTIR, electronic, and 1H NMR spectra. The theoretical wavenumbers, IR intensities, and molecular parameters have been calculated by the ab-initio Hartree–Fock (HF) method with the LanL2DZ basis set. The theoretical wavenumbers show a good agreement with experimental data. The bond lengths, bond angles, the highest occupied molecular orbital energy (EHOMO), the lowest unoccupied molecular orbital energy (ELUMO), the energy gap between EHOMO and ELUMO (ΔEHOMO-LUMO), dipole moment, and charges on the atoms of H2FIC as monomer form were studied by the density functional theory/Becke-3-Lee-Yang-Parr (DFT/B3LYP) and ab-initio HF methods using 6-31G(d,p) basis set. The trimeric possible structure of H2FIC … |
| Anahtar Kelimeler |
| 5-fluoroisatin-3-thiosemicarbazone | DFT | FTIR spectra | HF calculations | nickel(II) | zinc(II) |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 3 |
| Scopus | 1 |
| Google Scholar | 3 |