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Synthesis and Quantum Chemical Calculations of 4 2 Fluorophenyl 1 2 oxoindolin 3 ylidene thiosemicarbazone and its Zinc II Complex       
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
13C NMR | 1H NMR | DFT | FT-IR spectra | Thiosemicarbazone
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 12-2013
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