M. Rzaigui

Synthesis and crystal sructure of a new dihydrogenomonophosphate (4-C2H5C6H4NH3)H2PO4

Chemical preparation, crystal structure, calorimetric, and spectroscopic investigations are given for a new organic-cation dihydrogenomonophosphate, (4-C{sub 2}H{sub 5}C{sub 6}H{sub 4}NH{sub 3})H{sub 2}PO{sub 4} in the solid state. This compound crystallizes in the orthorhombic space group Pbca with the following unit cell parameters: a=8.286(3) A, b=9.660(2) A, c=24.876(4) A, Z=8, V=1991.2(7) A{sup 3}, and D{sub X}=1.442 g cm{sup -3}. Crystal structure was solved with a final R=0.054 for 3305 independent reflections. The atomic arrangement coaled described as H{sub 2}PO{sub 4}{sup -} layers between which are located the 4-ethylanilinium cations.

Synthesis and crystal structure of (p-CH3C6H4NH3)6P6O18.8H2O

Abstract Preparation and complete structural characterization by X-ray diffraction (XRD), IR absorption, thermogravimetric and differential thermal analysis (TG-DTA), and mass angle spinning (MAS) NMR spectroscopy are given for a new cyclohexaphosphate, (p-CH 3 C 6 H 4 NH 3 ) 6 P 6 O 18 ·8H 2 O. This compound is monoclinic in space group P 2 1 / c , with Z = 2 and unit-cell parameters a = 10.695(6), b = 24.952(8), c = 11.163(4) A, and β = 97.53(4)°. The crystal structure was solved and refined down to R = 0.036, using 4168 independent reflections. The atomic arrangement can be described as layer organization. Layers built by P 6 O 18 ring anions and water molecules spread parallel to the plane (010). Between these layers are located the organic groups that form hydrogen bonds with P 6 O 18 ring oxygens. Geometrical characteristics of the hydrogen bonds are described.

Synthesis, Crystal Structure and Computational Studies of 1-Phenylpiperazin-1,4-Diium Nitrate Monohydrate

Reaction of phenylpiperazine and nitric acid yields the new organicinorganic hybrid material of phenylpiperazinium (C10H16N2)(NO3)2.H2O, (I). To understand the interaction between components of this salt, single crystal structure and computational studies are performed and reported. X-ray diffraction analysis was employed for the structural characterization. Computational methods were exploited for ground state structure determination and HOMO-LUMO calculations were determined. Detailed studies on ground state structure determinations as well as Electrostatic Potential Surface maps have been estimated by applying second-order Moller- Plesset (MP2) perturbation theory.

Crystal Structure and Spectroscopic Studies of a New Organic Dihydrogenmonophosphate [2-NH2-6-CH3-C4H3N2O]2(H2PO4)2

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.

Synthesis and Characterization of a New Cyclohexaphosphate, (C10H13NH3)4(H3O)2(P6O18).3(H2O)

Crystals of a new hybrid compound (C10H13NH3)4(H3O)2(P6O18).3(H2O) were synthesized in aqueous solution and characterized by X-ray diffraction, thermal analysis, and IR absorption. This compound crystallizes in a P-1 triclinic system unit cell with a = 10.43(2) Å, b = 16.09(3) Å, c = 17.67(2) Å, α = 72.44(3), β = 88.64(2)°, γ = 85.11(3)°, V = 2818.0(8) Å3, and Z = 2. Crystal structure has been solved using direct methods and refined by least squares analyses (R = 0.049 and Rw = 0.126). The atomic arrangement can be described by thick layers built by P6O18 6 − anions, H3O+ cations and water molecules. The protonated amines are located between these inorganic layers, in order to balance the negative charge of the inorganic framework. The three-dimensional cohesion is assured by different interactions (electrostatic, H-bonds, Van Der Waals) established between the various molecular components.

Synthesis and structure determination of a piperidinium Zn(HPO4)ClC5H12N

Abstract This article deals with the synthesis and X-ray structure determination of a new bidimentional zincophosphate (ZnPO) with formula Zn(HPO 4 )ClC 5 H 12 N. This phase crystallizes in the orthorhombic space group Pbca (No. 61) with parameters: a = 8.767(2) A; b = 24.678(7) A; c = 9.322(2) A; V = 2016.8(1) A 3 ; Z = 8. Structure of this compound is determined: R = 0.026; R W = 0.033 and characterized with IR, TGA/DSC, and NMR. The structure consists of anionic parallel [Zn(HPO 4 )Cl] − sheets alternating with thick slabs of organic molecules (C 5 H 12 N) + . The organic molecules are linked to the anionic sheets through hydrogen bonds.

Synthesis, Structure, and Physicochemical Studies of Hexakis (5-Chloro-2,4-dimethoxyanilinium)cyclohexaphosphate Tetrahydrate

The physicochemical properties of a new organic cyclohexaphosphate, [5-Cl-2,4-(OCH3)2C6H2-NH3]6P6O18·4H2O, are discussed on the basis of an X-ray crystal structure investigation. This compound crystallizes in the monoclinic space group C2/c, with cell parameters a = 37.987(7) Å, b = 13.125(4) Å, c = 14.331(5) Å, β = 98.21(3)°, Z = 4, V = 7072(3) Å3. Its crystal structure is determined and refined to a final R = 0.058 for 5223 independent reflections. The atomic arrangement can be described as a layer organization built up by P6O18 ring anions and water molecules. Between these layers, the organic groups are located that form hydrogen bonds with oxygen atoms of P6O18 rings and water molecules. Intermolecular π–π stacking interactions between two neighboring organic cation rings help to establish the crystal packing. Solid 31P MAS-NMR spectroscopy is in agreement with X-ray structure. Ab initio calculations allow the attribution of the three phosphorus signals to the independent crystallographic sites. This compound is also characterized by thermal analysis and IR spectroscopy. Supplemental materials are available for this article. Go to the publishers online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file.

Synthesis and crystal structure of (1-C10H7–NH3)6P6O18·2H2O

Preparation and complete structural characterization by X-ray diffraction, infrared (IR) spectroscopy, and nuclear magnetic resonance (NMR) spectroscopy are reported for the new cyclohexaphosphate (1-C 10 H 7 –NH 3 ) 6 P 6 O 18 ·2H 2 O. This compound is monoclinic, P 2 1 / c , with Z = 2 and the following unit-cell dimensions: a = 17.414(3), b = 11.426(2), c = 15.411(4) A, and β = 104.34(2)°. The crystal structure has been solved and refined down to R = 0.029, using 2906 independent reflections. The atomic arrangement can be described as layer organization. Layers built by P 6 O 18 ring anions and layers including the organic entities alternate perpendicular to the a axis. Geometrical characteristics of hydrogen bonds are described.

A Cadmium Coordination Polymer Based on Phosphate Clusters: Synthesis, Crystal Structure, Electrochemical Investigation and Antibacterial Activity

Abstract A new d10 coordination polymer,