Molecular Dynamic Simulations, Geometrical, and Vibrational Spectral studies of α,α,ά,ά Tetra bromo-m-Xylene

Abstract

Density functional theory (DFT) approach has become one of the most cost-effective means to investigate the molecular structure and vibrational spectra are finding widespread use in the applications related to biological systems. Investigations (experimental and calculated) on the molecular structure, and charactistics of α,α,ά,ά tetra bromo-m-xylene are reported in this work. The structure of the molecule was optimized and structural characteristics were determined by DFT using the B3LYP method with 6-311+ G (d, p) and 6-311++G (d, p) basis sets. The detailed vibrational assignments were made on the basis of potential energy distribution. A good coherence between the observed and calculated spectra was achieved. Besides, the HOMO- LUMO, Mulliken analysis and Non-linear optical effects were performed. In this review, the present xylene derivatives for fighting against bacteria and fungi, spectral and quantum chemical calculations are also discussed.