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NQR, NMR, and X-ray crystal structure studies of [4-C2H5-C6H4NH3]2MBr4 (M=Zn, Cd)

Ishihara, Hideta and Honda, Hisashi and Svoboda, Ingrid and Fuess, Hartmut (2018):
NQR, NMR, and X-ray crystal structure studies of [4-C2H5-C6H4NH3]2MBr4 (M=Zn, Cd).
In: Zeitschrift für Naturforschung B, 73 (9), pp. 611-616. de Gruyter, ISSN 0932-0776,
DOI: 10.1515/znb-2018-0109,
[Article]

Abstract

The crystal structure of [4-C2H5-C6H4NH3](2)ZnBr4 (1) has been determined at 150(2) K: triclinic, P (1) over bar, a =724 .82(2) , b =1194.20(4), c = 1322.26(4) pm, alpha =74.151(3), beta = 80.887(3), gamma =80.434(3)degrees, and Z=2. There are two crystallographically independent cations in the unit cell of 1: one has its benzene ring perpendicular to the crystallographic a axis of the unit cell and the other one has its benzene ring perpendicular to the c axis. These cations are alternatingly located along the c axis and form organic layers, and the ZnBr4 anions form inorganic layers in between. Zn-Br center dot center dot center dot H-N hydrogen bonds are formed between cations and anions. In accordance with the crystal structure, four nuclear quadrupole resonance (NQR) lines of Br-81 were observed. The temperature dependence of the Br-81 NQR frequencies between 77 and 320 K shows a peculiar feature which is not due to a structural phase transition. The measurement of C-13 nuclear magnetic resonance spectra at around T=340 K indicates a redistribution of cations. The temperature dependence of Br-81 NQR frequencies and differential thermal analysis measurements show that [4-C2H5-C6H4NH3](2)CdBr4 (2) undergoes a structural phase transition at around 190 K.

Item Type: Article
Erschienen: 2018
Creators: Ishihara, Hideta and Honda, Hisashi and Svoboda, Ingrid and Fuess, Hartmut
Title: NQR, NMR, and X-ray crystal structure studies of [4-C2H5-C6H4NH3]2MBr4 (M=Zn, Cd)
Language: English
Abstract:

The crystal structure of [4-C2H5-C6H4NH3](2)ZnBr4 (1) has been determined at 150(2) K: triclinic, P (1) over bar, a =724 .82(2) , b =1194.20(4), c = 1322.26(4) pm, alpha =74.151(3), beta = 80.887(3), gamma =80.434(3)degrees, and Z=2. There are two crystallographically independent cations in the unit cell of 1: one has its benzene ring perpendicular to the crystallographic a axis of the unit cell and the other one has its benzene ring perpendicular to the c axis. These cations are alternatingly located along the c axis and form organic layers, and the ZnBr4 anions form inorganic layers in between. Zn-Br center dot center dot center dot H-N hydrogen bonds are formed between cations and anions. In accordance with the crystal structure, four nuclear quadrupole resonance (NQR) lines of Br-81 were observed. The temperature dependence of the Br-81 NQR frequencies between 77 and 320 K shows a peculiar feature which is not due to a structural phase transition. The measurement of C-13 nuclear magnetic resonance spectra at around T=340 K indicates a redistribution of cations. The temperature dependence of Br-81 NQR frequencies and differential thermal analysis measurements show that [4-C2H5-C6H4NH3](2)CdBr4 (2) undergoes a structural phase transition at around 190 K.

Journal or Publication Title: Zeitschrift für Naturforschung B
Journal volume: 73
Number: 9
Publisher: de Gruyter
Uncontrolled Keywords: crystal structure, hydrogen bonding, NMR spectra, NQR spectra, phase transition, zinc and cadmium complexes
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Structure Research
Date Deposited: 14 Sep 2020 05:45
DOI: 10.1515/znb-2018-0109
Official URL: https://doi.org/10.1515/znb-2018-0109
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