Croatica Chemica Acta, Vol. 92 No. 4, 2019.
Original scientific paper
https://doi.org/10.5562/cca3605
Theoretical, Spectroscopic and Crystal Structure Investigation of a Novel Selenomolybdate (NH4)4[Se2Mo5O21]·3H2O
Jihen Ajmi
; Laboratory of Materials, Cristallochemistry and Applied Thermodynamics University El Manar, Tunisia
Ichraf Nagazi
; Laboratory of Materials, Cristallochemistry and Applied Thermodynamics University El Manar, Tunisia
Takoua Ben Issa
Ali Harchani
; Laboratory of Materials, Cristallochemistry and Applied Thermodynamics University El Manar, Tunisia
Amor Haddad
; Laboratory of Materials, Cristallochemistry and Applied Thermodynamics University El Manar, Tunisia
Abstract
The current investigation undertakes the synthesis, crystal structure, spectroscopic, thermal analyses and theoretical calculations of a new 3 D Strandberg-type polyoxometalate-based inorganic (NH4)4[Se2Mo5O21]·3H2O (denoted as ASH). Structural data obtained by single crystal X-ray diffraction revealed that the titled compound crystallizes in orthorhombic system with Pbcn space group, having parameters a = 15.0927(2) Å, b = 13.3633(1) Å, c = 23.8204(3) Å and Z = 8. Molecular structure and spectroscopic analysis were performed using experimental techniques like X-ray diffraction, infrared spectrum, UV–visible spectroscopy and thermogravimetric analysis. Hirshfeld surface analysis was performed to study the intermolecular interactions. The structural arrangement is mainly made by a system of H-bonds. All Strandberg clusters anions [Se2Mo5O21]4– are connected to each other through water molecules and the ammonium groups NH4+ to build a 3D (3 dimensional) supramolecular framework. Theoretical calculations were performed using PM3 semi-empirical model and several properties were studied.
This work is licensed under a Creative Commons Attribution 4.0 International License.
Keywords
Strandberg clusters, crystal structure, electrochemical properties and theoretical study
Hrčak ID:
239325
URI
Publication date:
18.11.2019.
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