Crystal Structure and Spectroscopic Studies of a New Organic Dihydrogenmonophosphate [2-NH2-6-CH3-C4H3N2O]2(H2PO4)2 |
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| Authors: | J Oueslati R Kefi F Lefebvre M Rzaigui C Ben Nasr |
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| Institution: | 1. Laboratoire de Chimie des Matériaux, Faculté des Sciences de Bizerte , Zarzouna, Tunisia;2. Laboratoire de Chimie Organométallique de Surface (LCOMS), Ecole Supérieure de Chimie Physique Electronique , Villeurbanne Cedex, France |
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| Abstract: | Physicochemical properties of a new dihydrogenmonophosphate 2-NH 2 -6-CH 3 -C 4 H 3 N 2 O] 2 (H 2 PO 4 ) 2 are described on the basis of X-ray crystal structure investigation. This compound crystallizes in the triclinic space group P-1. The unit cell parameters are: a = 7.667(3) Å, b = 8.204(5) Å, c = 14.761(6) Å, α = 98.85(4)°, β = 99.23(3)°, γ = 90.50(4)°, V = 905.0 Å3, and Z = 2. The crystal structure was solved and refined to R = 0.037, using 4351 independent reflections. The atomic arrangement of this compound is built up by (H 2 PO 4 ) n n ? chains. Each chain aggregates with organic molecules to form an open framework architecture through hydrogen bond interactions. The structure includes four types of hydrogen bonds. The first one, O─H─O, links the H 2 PO 4 groups to form (H 2 PO 4 ) n n ? infinite inorganic chains parallel to the a axis. The three other types, O─H─O(carbonylic), N─H─O(carbonylic), and N─H─O, assemble the inorganic chains so as to build up a three-dimensional arrangement. This compound has also been investigated by IR, and solid-state 13 C and 31 P MAS NMR spectroscopies combined to ab initio calculations. |
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| Keywords: | Ab initio calculations IR spectroscopy NMR spectroscopy X-ray diffraction |
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