Synthesis and Quantum Chemical Calculations of 4 2 Fluorophenyl 1 2 oxoindolin 3 ylidene thiosemicarbazone and its Zinc II Complex
Yazarlar (3)
Prof. Dr. Fatma Kandemirli Kastamonu Üniversitesi, Türkiye
Y. Akkaya Niğde Ömer Halisdemir University, Türkiye
Doç. Dr. Can Doğan VURDU Kastamonu Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SCOPUS dergilerinde yayınlanan tam makale)
|
||
| Dergi Adı | Asian Journal of Chemistry | ||
| Dergi ISSN | 0970-7077 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCOPUS , EBSCO host, CNKI (China National Knowledge Infrastructure) | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2013 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-01-2013 |
| Cilt / Sayı / Sayfa | 25 / 17 / 9722–9730 | DOI | 10.14233/ajchem.2013.15221 |
| Makale Linki | http://www.asianjournalofchemistry.co.in/user/journal/viewarticle.aspx?ArticleID=25_18_65 | ||
| Özet |
| In this study, wavenumbers, IR intensities and molecular parameters of 4-(2-fluorophenyl)-1-(2-oxoindolin-3-ylidene) thiosemicarbazone (I2FPTH2) and its zinc (II) complex have been studied theoretically by using the ab initio Hartree-Fock (HF) method with the 3-21G, 3-21G*, 6-31G (d, p), 6-311G (d, p), 6-311++ G (d, p) and 6-311++ G (2d, 2p) basis sets. In addition to theoretical study, they have been prepared for characterization of structure by means of elemental analyses which are FT-IR, electronic and 1 H NMR Zn (II) complex spectra. Moreover, according to the results of Fukui functions values of I2FPTH2, calculated with B3LYP/6-31G (d, p) and B3LYP/6-311G (d, p), the contribution of sulphur to the HOMO is found predominant 47.69 and 49.16%, respectively while the contribution of nitrogen to the LUMO is also found dominant as 24.82 and 24.21%, respectively. The theoretical results of wavelengths, 1 H and 13 C NMR for wavenumbers are sensibly consistent with the results of experimental study. |
| Anahtar Kelimeler |
| 13C NMR | 1H NMR | DFT | FT-IR spectra | Thiosemicarbazone |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 2 |
| Scopus | 2 |
| Google Scholar | 2 |