Theoretical, Spectroscopic and Crystal Structure Investigation of a Novel Selenomolybdate (NH4)4[Se2Mo5O21]·3H2O
Year: 2019
Type: article
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.
Source: Croatica Chemica Acta
DOI: 10.5562/cca3605
Institutions: Tunis El Manar University, University of Monastir
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W3035909255