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  • Structural, vibrational and...
    Panicker, Lata

    Journal of molecular structure, 11/2022, Letnik: 1267
    Journal Article

    •Bis(4-carboxyanilinium) sulphate (B4-CASO4) a new organo-sulphate adduct of 4-amino benzoic acid, was synthesized and it was found to crystallise in the monoclinic space group, P21/c, z = 4, with two 4-carboxyanilinium cations and a sulphate anion in an asymmetric unit.•Vibration band assignment of B4-CASO4 was carried out by comparing its spectrum with that of the partially deuterated B4-CASO4 and the reported assignment of the parent compounds 4-ABA and H2SO4.•The intermolecular interaction topology has been quantitatively analysed using the computational tool of energy framework analysis and very high values of interaction energies are found for the hydrogen bonded anion-cation pairs in the crystal structure of B4-CASO4. Bis(4-carboxyanilinium) sulphate (B4-CASO4), a new organo-sulphate adduct of 4-amino benzoic acid, was synthesized and characterized by single-crystal X-ray diffraction, DSC and FTIR. B4-CASO4 crystallises in the monoclinic space group, P21/c, Z = 4, with two 4-CA cations and a sulphate anion in an asymmetric unit. These cations, 4-CA was found to exist as a cyclic acid dimer. In B4-CASO4 crystal the 4-CA cations and sulphate anions are connected through a three-dimensional network of strong charge-assisted N–H…O and C–OH…O hydrogen bonds. The infrared vibrational frequencies of B4-CASO4 were assigned and comparison of the spectral features of 4-ABA and B4-CASO4 suggest presence of a stronger NH…O and C–OH…O hydrogen bond interactions in B4-CASO4. Using the computational tool of energy framework analysis, the intermolecular interaction topology has been quantitatively analysed. A very high values of interaction energies are found for the hydrogen bonded anion-cation pairs in the crystal structure of B4-CASO4. The DSC, IR and computational results corroborate well with the structural data of B4-CASO4. Display omitted