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ISSN 1998-9539

Molecular Structure of Tetrakis(1,2,5-thiadiazolo)-porphyrazinatozinc(II) in Gaseous Phase

Natalia V. Tverdova,a Nina I. Giricheva,b Denis S. Savelyev,a Maksim S. Mikhailov,a Natalja Vogt,c
Oscar I. Koifman,a Pavel A. Stuzhin,a and Georgiy V. Giricheva@

aIvanovo State University of Chemistry and Technology, 153000 Ivanovo, Russia

bIvanovo State University, 153025 Ivanovo, Russia

cUniversity of Ulm, 89069 Ulm, Germany

@Corresponding author E-mail:


DOI: 10.6060/mhc170399g

Macroheterocycles 2017 10(1) 27-30


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.


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