Spectroscopic investigation and chemical properties analysis on anticancer compound; α,α,ά,ά-Tetrabromo-p-Xylene with computational analysis

The title molecule; 4αBX belongs to CS point group symmetry. In the benzene base, four hydrogen atoms of two methyl groups were replaced by bromine atoms (tetra substitution) were connected in para positions. The hexagonal symmetry structure of the present molecule is preserved by four tetragonal hydrogen bonding around the ring other than methyl groups. In most of the cases, the physical and chemical properties of substitutional groups and atoms were dominated on the substituent and the entire base molecule properties are driven through the ligand properties. The thermodynamic functions are increased with temperature ranging from 100 to 1000 K, due to the fact that, the molecular vibrational intensities increased with temperature. The positive linear flow showed that, the compound was stabilized up to 1000 K and there was no molecular dissociation taking place. This view clearly shows the consistent thermal stability of the compound.