@article{article_270007, title={Experimental and theoretical investigation of spectroscopic properties of Zn(II) complex with 4-Pyridinethioamide}, journal={Sakarya University Journal of Science}, volume={20}, pages={489–495}, year={2016}, DOI={10.16984/saufenbilder.66137}, author={Vural, Hatice}, keywords={X-ray Diffraction,FTIR,HF,DFT}, abstract={<p class="6zetAbstractMetin">A novel compound of zinc (II) ion, [ZnCl <sub>2 </sub>(peta) <sub>2 </sub>] [peta: 4-Pyridinethioamide] was synthesized and characterized by XRD and FT-IR spectroscopy. The geometry around the Zn (II) center can be described as distorted tetrahedron. The crystal packing was stabilized by N–H∙∙∙Cl, N–H∙∙∙S and C–H∙∙∙S intermolecular hydrogen bonds. Molecular modeling of the Zn(II) complex was done by using the Hartree-Fock (HF) and Density Functional Theory (DFT) with 6-311++G (d, p) basis set. The calculated vibrational frequencies were compared with the corresponding experimental data. The time dependent DFT (TD-DFT) method by applying the integral equation formalism-polarized continuum model (IEF-PCM) was performed to investigate the electronic transitions in water and DMSO solvent. </p>}, number={3}, publisher={Sakarya University}