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Quantum Chemical Studies on Structural, Spectroscopic, Thermochemistry, Photo-physical and Bioactivity Properties of m-Cresol Purple Dye

The m-Cresol purple molecule is analyzed using spectroscopy and quantum computational chemistry methods using the software program Gaussian 09. B3LYP 6-311G (d, p) level has been used to create stable conformation of molecular structure, vibrational frequencies, Mulliken atomic charges, and electronic absorption spectra. The active regions of the infrared intensities, polarizabilities, and first-order polarizabilities were determined. The visible ultrasonic absorption with DOS spectrum demonstrated the highest correlation both before and after UV exposure. Furthermore, ’Frontier’s molecular orbital analysis was determined, explaining the difference between HOMOs and LUMOs energies. Swiss ADME is used to measure physicochemical descriptors and the prediction of molecular dynamics, ADME (absorption, distribution, metabolism, excretion) coefficients, pharmaco-kinetics pH, log P, biological activity, and drug-like nature. Furthermore, the predictive model of BOILED-Egg, QSAR analysis, molecular lipophilicity, distribution of microorganisms, target binding percentages, and topology measurements are analyzed to help drug discovery.