Molecular Structure and Photoluminescence Behavior of the Zn(II) Carboxylate Complex with Pyrazino[2,3-f][1,10]phenanthroline

Abstract A new complex [Zn(Piv) 2 (Pyzphen)] ( I ) was prepared by the reaction of pyrazino[2,3-f][1,10]phenanthroline (Pyzphen) with Zn(II) pivalate [Zn(Piv) 2 ] n . An X-ray diffraction study (CIF file CCDC no. 1912821) revealed that complex I has a mononuclear structure, with ZnN 2 O 4 coordination unit being a distorted trigonal prism. Quantum chemical simulation of dimerization of complex I , resulting in the hypothetical binuclear product [Zn(Piv) 2 (Pyzphen)] 2 ( II ), showed that two energy demanding transition states present on the path of association of the complex molecules may prevent the experimental isolation of binuclear complex II . According to the results of luminescence studies of the Pyzphen ligand and complex I , the ligand emission band shifts to the blue region upon coordination to zinc(II) ion.