Molecular structure of tetrakis(1,2,5-thiadiazolo)- porphyrazinatozinc(II) in gaseous phase

Abstract

The molecular structures of gaseous zinc tetrakis(1,2,5-thiadiazolo)porphyrazine, [ZnTTDPz], and 1,2,5-thiadiazole- 3,4-dicarbonitrile, C4N4S, were studied by synchronous gas-phase electron diffraction and mass spectrometric experiment at T=587(5) °C in combination with quantum chemical calculations at theory level B3LYP/cc-pVTZ. The vapour over the sample at the temperature of experiment contained molecules of complex [ZnTTDPz] and 1,2,5-thiadiazole-3,4- dicarbonitrile (C4N4S) having the molecular symmetry D4h and C2v, respectively. In contrast to the crystal structure, where Zn atom is displaced out of plane of the coordination moiety, the gaseous molecule [ZnTTDPz] has a planar structure. Geometry of the dinitrile C4N4S in the gas phase do not differ strongly from that in a crystal.