SYNTHESIS, QUANTUM CHEMICAL COMPUTATIONS AND X-RAY CRYSTALLOGRAPHIC STUDIES OF A NEW COMPLEX BASED OFMANGANESE ( plus II)
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The ligand oxime, C7H9N5O2, was Synthesis and characterises with different characterization methods such as H-1 NMR and FTIR spectroscopy. The complexation of this ligand with manganese (II) perchlorate yielded pink crystals of formula [Mn (C7H9N5O2) 2](2+), 2[ClO4](-), which crystallized in the monoclinic space group P21/n with a = 12.824(3), b=13.799(2), c=15.441(4) angstrom, beta = 100.17(2), and Z = 4. The complex consists of cations (+II) and two perchlorate anions, the cations part existing in a slightly distorted octahedral complex. Computational investigations of manganese (II) complex are done by using the DFTmethod with B3LYP functional in conjunction with the 6-31G(d,p) and lanl2dz basis sets in the gas phase imposing the C1 and C-2v symmetries.