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

• Published in: Journal of molecular structure 2016-02, Vol.1106, p.37-52
• Main Authors: Manzoor ali, M., George, Gene, Ramalingam, S., Periandy, S., Gokulakrishnan, V.
• Format: Article
• Language: English
• Subjects: Contour map; Electrostatic potential; Frontier molecular orbital; Mulliken charges; NLO; α,α,ά,ά-Tetrabromo-p-Xylene
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2015.10.078

In order to explore the pharmaceutical applications, the vibrational spectra of α,α,ά,ά-Tetrabromo-p-Xylene (4αBX) were recorded using IR, Raman and NMR spectrometer with FT technique. The modified optimized structural bond parameters and vibrational group wavenumbers of molecule based on substitutional bonds, Mulliken atomic charge distribution, frontier molecular orbital levels, chemical properties, temperature dependence of thermodynamic parameters, NLO studies and natural bond orbital calculations of the molecule were performed using the HF and DFT model theories. The intense observation was made over the excitations between the electronic energy levels within the molecule which enable to explore the electronic properties. The distribution of Mulliken charges of present molecule were calculated and were interrelated with the architecture of the molecular bonds. The charge transformation over the frontier molecular orbitals between the ligand and rings has been thoroughly observed. The average Polarizability first order diagonal hyperpolarizability have been calculated and from which the linear and non linear optical activity of the molecule is interpreted in detail. The reactive site of the molecule was predicted from the molecular electrostatic potential contour map. From the thermodynamical analysis, it was found that, the values of thermo dynamic parameters were increasing with increasing temperature. 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. [Display omitted] •The drug impact on the structure of α,α,ά,ά-Tetrabromo-p-Xylene have been analyzed.•The active LO an