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Structural and spectroscopic studies of bis(2-amino-6-methylpyrimidinium-4-(1H)-one) aquapentachloridoindate(III) monohydrate

By W. Nbili, K. Kaabi, V. Ferretti, F. Lefebvre and C. Ben Nasr

Abstract

Physico-chemical properties of a new organic indate(III) (C5H8N3O)2[InCl5(H2O)].H2O are discussed on the basis of its X-ray crystal structure investigation. The asymmetric unit includes two independent 2-amino-6-methylpyrimidinium-4-(1H)-one cations, one aquapentachloridoindate dianion, and one crystallization water molecule. The In(III) ion is in a slightly distorted octahedral coordination geometry. In the crystal structure, the dimeric species formed by two metal complexes and two water molecules are connected to the 2-amino-6-methylpyrimidin-4-1H)-one cations through N-H⋯Cl hydrogen bonds to build 2D sheets parallel to the (b, a + c) plane. The 13C and 15N CP-MAS NMR spectra are in agreement with the X-ray structure. The vibrational absorption bands were identified by infrared spectroscopy. DFT calculations allowed attributions of NMR signals and of the IR bands

Year: 2015
DOI identifier: 10.1016/j.molstruc.2015.07.034
OAI identifier: oai:iris.unife.it:11392/2330731
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