6533b86efe1ef96bd12cb4d8

RESEARCH PRODUCT

Synthesis, crystal structure, DFT calculations, Hirshfeld surface, vibrational and optical properties of a novel hybrid non-centrosymmetric material (C10H15N2)2H2P2O7

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This present work undertakes the study of a novel organic–inorganic hybrid material, which has been obtained successfully by an acid-base reaction at room temperature and structurally studied by the single crystal X-ray diffraction method. (C10H15N2)2H2P2O7 crystallizes in the triclinic system with the non-centrosymmetric space group P1 with the following lattice parameters: a = 5.9159(2) Å, b = 13.8451(6) Å, c = 14.5973(5) Å, ? = 74.507(2)°, ? = 89.980(2)°, ? = 89.231(2)° with V = 1152.06(8) Å3 and Z = 2. The X-ray structural analysis supported by a detailed Hirshfeld 2D fingerprint plots has been performed to elucidate the different inter-contacts in the crystal structure mainly associated with N–H?O, O–H?O and C–H?O between the different entities. An infrared spectrum was registered to reveal the vibrational modes of the title compound. The optical measurements have been carried out at room temperature. Theoretical calculations, which are quantum chemical techniques, based in density functional theory (DFT) method in the ground state will be devoted to study the vibrational frequencies and structural parameters of the investigated molecule by using DFT/B3LYP/6-311G(d,p) basis set. The calculated geometric parameters and vibrational frequencies are in good line with their experimental data. © 2019 Academy of Finland: 314343 This work is supported by the Tunisian National Ministry of Higher Education and Scientific Research . A. V. Kindly acknowledges the Academy of Finland (grant no 314343 ) for financial support.