Synthesis, quantum chemical computations and x-ray crystallographic studies of a new complex based of manganese (+II)

Abstract

The ligand oxime, C₇H₉N₅O₂, was Synthesis and characterises with different characterization methods such as ¹H 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)Å, β = 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.

Keywords: Manganese complex; Crystal structure; DFT method; B3LYP functional; 6-31G(d,p) and (LANL2DZ) basis