پديدآورندگان :
Farokhiyani Sara Department of Chemistry, Faculty of Sciences, Yasouj University, Yasuoj, Iran , Montazerozohori Morteza mmzohory@yahoo.com Department of Chemistry, Faculty of Sciences, Yasouj University, Yasuoj, Iran; , Masoudiasl Ardavan Department of Chemistry, Faculty of Sciences, Yasouj University, Yasuoj, Iran , Joohari Shiva Department of Basic Sciences, Islamic Azad University, Yasouj Branch, Yasouj, Iran
كليدواژه :
Crystal structure , DFT calculations , MEP , Hirshfeld surfaces analysis
چكيده فارسي :
In this paper, a combined experimental and theoretical investigation on a new Zn(II) complex are reported. Based on structural data, the metal center is four-coordinated by two nitrogen atoms from Schiff base ligand (N2, N3) and two thiocyanate anions (N5, N6). The analysis of crystal packing revealed a supramolecular structure induced by secondary non-covalent interactions including C–H···π and C–H···S. Intermolecular interactions were more analysed using 3D Hirshfeld surfaces and corresponding 2D fingerprint plots. The geometry of complex was optimized by means of DFT/B3LYP method using the LANL2DZ basis set. Results showed that, in general, the trends observed in the experimental data have been reproduced in the calculations. In addition, the molecular electrostatic potential (MEP) and was investigated using theoretical calculations.
