Synthesis and Quantum Chemical Calculations of 4-(2-Fluorophenyl)-1-(2-oxoindolin-3-ylidene)thiosemicarbazone and its Zinc(II) Complex

Abstract

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.