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Hybrid organic–inorganic perovskites (HOIPs) have attracted considerable attention for their scientific and technological potential in photovoltaics and optoelectronic devices.

International audience; Crystals of (H2AMP)2[FeIIIBr4]Br3, where AMP refers to the 2-(Ammoniomethyl)pyridinium ligand, have been successfully synthesized through redox chemistry and analyzed using X-ray crystallography. The new complex crystallizes as red needles in the monoclinic space group, P21/c, with eight formula weights in a unit cell of dimensions: a = 12.358 (13), b = 28.572 (3), c = 13.544 (14) Å and β=92.009(5) °. Analysis of absorption and reflectance data through the visible and near-infrared provide insight into the optical properties of the material. The structural data and the BVS (Bond Valence Sum) calculations are in agreement with the iron (III) oxidation. In this work, the experimental and theoretical study on molecular structure and vibrational spectral analysis of the new product has been reported. Theoretical calculations were performed by using density functional theory (DFT) at the B3LYP/LAN2DZ basis set levels. The electronic parameters such as frontier molecular orbital, electrostatic potential and HOMO-LUMO energy were calculated. Also, NLO were studied with the same level of DFT. The theoretical values show good agreement with experimental values. In addition, (H2AMP)2[FeIIIBr4]Br3 reveals broad absorption across the visible spectrum and an optical bandgap of 1.06 eV. Then the obtained material can be a promising eco-friendly light absorber in solar cell application. Finally, the thermal behavior of this material has been performed by TGA/DTA. In addition, two phase transitions at T1 = 108 °C and T2 = 170 °C were evidenced by DSC measurements.

International audience; A slow evaporation method has permitted the crystallization of two novel crystals of (2-aminomethyl)pyridindiumdihalide C6H10N2,2Br (1) and C6H10N2,2Cl center dot H2O (2). The structures of the prepared compounds (1) and (2) were elucidated by single-crystal X-ray diffraction which revealed that they crystallize, respectively, with triclinic and monoclinic symmetries. Their crystal packing was stabilized by non-covalent interactions, including N-HMIDLINE HORIZONTAL ELLIPSISBr, C-HMIDLINE HORIZONTAL ELLIPSISBr, N-HMIDLINE HORIZONTAL ELLIPSISCl, O-HMIDLINE HORIZONTAL ELLIPSISCl and N-HMIDLINE HORIZONTAL ELLIPSISO hydrogen bonds. 3-D Hirshfeld surface analysis followed by 2-D fingerprint schemes gives insights into the intermolecular interactions in the crystalline structure. Furthermore, the FT-IR spectroscopy of these two compounds was carried out. The synthesized products were also screened for in vitro antioxidant and antimicrobial activities, which reveals their favourable antioxidant activities against 1,1-diphenyl-2-picrylhydrazyl (DPPH) as well as the discolouration of beta-carotene.

The bidentate amine, 2-picolylamine [2-(aminomethyl) pyridine: AMP], and concentrated hydrobromic acid have been used to synthesize a CoII/CoIII mixed-valence complex. Single crystals of the new compound were grown by the slow evaporation solution process at room temperature. The title compound crystallizes in the monoclinic system, space group P21/n, with a = 14.624 (5) A, b = 10.302 (5) A, c = 23.743(5) A , β = 95.280(5)° and Z = 4. The crystal structure consists of three crystallographically independent bromide ions, one diprotonated AMP, one half water molecule and two crystallographically independent Cobalt(II) and Cobalt(III) ions: one has an octahedral geometry while the other is tetrahedrally coordinated. The crystal packing diagram reveals interesting non-covalent interactions involving N H···Br, O H···O and O H···Br hydrogen bonds, leading to the generation of 3D supramolecular architecture. The structural data, the BVS (Bond Valence Sum) calculations, the magnetic and the spectroscopic measurements are in agreement with a six-coordinate Cobalt(III) and four-coordinate Cobalt(II) mixed-valence complex. In this work, the experimental and theoretical study on molecular structure and vibrational spectral analysis of the new product has been reported. Theoretical calculations were performed by using density functional theory (DFT) at the B3LYP/LAN2DZ basis set levels. The electronic parameters such as frontier molecular orbitals, electrostatic potential and HOMO-LUMO energy were calculated. NLO and thermodynamic properties were studied. The theoretical values show good agreement with experimental values. Finally, thermal analysis and temperature dependent magnetic susceptibility measurements have been performed.

A slow evaporation method has permitted the crystallization of two novel crystals of (2-aminomethyl)pyridindiumdihalide C