There are two independent molecules in the asymmetric unit of the title compound, C13H9BrClN3O2, in which the dihedral angles between the benzene and pyridine rings are 8.23 (9)° and 52.84 (12)°. Both the molecules exist in an E configuration with respect to the C=N double bond. The two molecules in the asymmetric unit are linked via weak C—H⋯O hydrogen bonds. In both the molecules, an intramolecular O—H⋯N hydrogen bond generate an S(6) graph-set motif. In the crystal, intermolecular N—H⋯O and C—H⋯O hydrogen bonds generate bifurcated R
1
2(7) ring motifs. The crystal packing is further stabilized by weak intermolecular N—H⋯O, N—H⋯N, C—H⋯O and π–π [centroid–centroid distance 3.615 (2) Å] interactions.
Single crystal EPR and optical studies of vanadyl doped diaquacesiumaquabismalonatozincate (DCBZ) have been reported at room temperature using X-band frequencies. Single crystal rotations carried out in the three mutually orthogonal planes, each plane furnish eight hyperfine lines, it specifies that only one site vanadyl present in the lattice. The spin Hamiltonian parameters obtained are: g xx = 1.991, g yy = 1.991, g zz = 1.937; A xx = 7.59, A yy = 7.59 and A zz = 19.80 mT. By evaluating the direction cosines of principal g and A values with the X-ray data of DCBZ, it has been confirmed that the impurity has entered the lattice interstitially. The optical adsorption shows four bands, it help to calculate crystal field parameters Dq, Dt and Ds. Molecular orbital parameter such as Admixture coefficients, Fermi contact (k) and dipolar interaction (P) have also been calculated from powder EPR spectrum of VO(II) doped DCBZ. Zn-O, COO-, -OH bonds have been established by FTIR. Powder XRD techniques have been used to characterize the structure of the complex in the presence dopant.
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