A theoretical density functional theory calculation-based analysis of conformers of p-xylene

Different conformers of many aliphatic compounds such as ethane, butane, cyclohexane and their derivatives have been studied to find the most reactive well stable conformer. For first time, two p-xylene were found using theoretical DFT calculation vibrational modes, Raman activity, other spectra each conformer also studied. The significant data that clearly distinguished both was depolarization spectra. Besides, parameters different in Mulliken charge’s, optimization energy, HOMO’s conformers. Also, presented study predicts, why eclipsed is more than staggered reactivity form explained on basis HOMO-LUMO energy gap. opens door for future work be done because can produce a specific product. Moreover, rates reaction are dependent relative stability.