Synthesis, spectroscopic characterization, X-ray structure, and DFT calculations of [Cu(tppz)(SCN)(2)]

Abstract

This article presents a combined experimental and computational study of [Cu(tppz)(SCN)2], where ttpz stands for 2,3,5,6-tetra-(2-pyridyl)pyrazine. The compound has been studied by IR, UV–Vis spectroscopy, and single crystal X-ray analysis. The geometry around copper atom may be described as a distorted square pyramid. The equatorial plane is defined by three nitrogen atoms of tppz and one nitrogen atom of thiocyanate group. The apical site is occupied by nitrogen atom of the second SCN- ion. The electronic spectrum of [Cu(tppz)(SCN)2] was analyzed, and bands were assigned through the DFT/TDDFT procedures.