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

被引：11
|
作者：
Tverdova, Natalia V. [1 ]
Giricheva, Nina I. [2 ]
Savelyev, Denis S. [1 ]
Mikhailov, Maksim S. [1 ]
Vogt, Natalja [3 ]
Koifman, Oscar I. [1 ]
Stuzhin, Pavel A. [1 ]
Girichev, Georgiy V. [1 ]
机构：
[1] Ivanovo State Univ Chem & Technol, Ivanovo 153000, Russia
[2] Ivanovo State Univ, Ivanovo 153025, Russia
[3] Univ Ulm, D-89069 Ulm, Germany
来源：
MACROHETEROCYCLES | 2017年 / 10卷 / 01期
基金：
俄罗斯科学基金会; 俄罗斯基础研究基金会;
关键词：
1,2,5-Thiadiazole; porphyrazine; zinc(II) complex; 1,2,5-thiadiazole-3,4-dicarbonitrile; electron diffraction; DFT; molecular structure; ELECTRON-DIFFRACTION; CU-II; ZN-II; TETRAKIS(THIADIAZOLE)PORPHYRAZINES; SEMICONDUCTOR; MACROCYCLES;
D O I：
10.6060/mhc170399g
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The molecular structures of gaseous zinc tetrakis(1,2,5-thiadiazolo)porphyrazine, [ZnTTDPz], and 1,2,5-thiadiazole3,4-dicarbonitrile, C4N4S, were studied by synchronous gas-phase electron diffraction and mass spectrometric experiment at T=587(5) degrees 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 D-4h and C-2v, 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.
引用
收藏
页码：27 / 30
页数：4
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