Crystal Structure, 31P, 13C NMR, IR Spectroscopy Investigations and Thermal Behavior of Bis(diisopropylammonium) dihydrogendiphosphate trihydrate

Abstract

Physicochemical properties of bis(diisopropylammonium) dihydrogendiphosphate trihydrate, (C6H16N)2H2P2O7·3H2O are discussed on the basis of X-ray crystal structure investigation. It crystallizes in the monoclinic system with P21/n space group. Its unit cell dimensions are a = 12.152(1) A, b = 15.045(2) A, c = 14.078(2) A, β = 64.59(1) °, V = 2324.9(4) A3, Z = 4. The structure has been solved using direct methods and refined to a reliability R factor 0.0465 for 4,255 reflections. Inorganic arrangement can be described as a three-dimensional infinite network. Organic cations are linked to the mineral entities by hydrogen bonds N–H···O. The three-dimensional network of the anionic arrangement is thus consolidated. Thermal analysis reveals the presence of one type of water molecules. Solid state NMR and IR spectroscopies are reported. Inorganic arrangement can be described as a three-dimensional infinite network. Organic cations are linked to the mineral entities by hydrogen bonds N–H···O. The three-dimensional network of the anionic arrangement is thus consolidated. Three types of hydrogen bonds coexist in the structure: (1) O(P)–H···O connect the acidic anions to form isolated clusters, [H4P4O14]4−, (2) O(W)–H···O congregate the water molecules in a linear group that cling to the clusters and (3) N–H···O establish contact with the mineral entities giving rise to a three-dimensional network.