| Yazarlar |
Prof. Dr. Fatma KANDEMİRLİ
Kastamonu Üniversitesi, Türkiye |
Yusuf Akkaya
|
Doç. Dr. Can Doğan VURDU
Kastamonu Üniversitesi, Türkiye |
| 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 1H 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, 1H and 13C NMR for wavenumbers are sensibly consistent with the results of experimental study. |
| Anahtar Kelimeler |
| Thiosemicarbazone,DFT,H-1 NMR,C-13 NMR,FT-IR spectra |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Asian Journal of Chemistry |
| Dergi ISSN | 0970-7077 |
| Dergi Tarandığı Indeksler | SCOPUS , EBSCO host, CNKI (China National Knowledge Infrastructure) |
| Makale Dili | İngilizce |
| Basım Tarihi | 01-2013 |
| Cilt No | 25 |
| Sayı | 17 |
| Sayfalar | 9722 / 9730 |
| Doi Numarası | 10.14233/ajchem.2013.15221 |
| Makale Linki | http://www.asianjournalofchemistry.co.in/user/journal/viewarticle.aspx?ArticleID=25_18_65 |
| Atıf Sayıları | |
| WoS | 2 |
| SCOPUS | 2 |
