A quantum mechanical study using the density functional theory DFT/B3LYP and PCM model on the effects of polar solvent on the structure, stability and infrared vibration modes and spectrum of three hydroxyl benzene
Keywords:
Density Functional Theory, PCM Theory, Molecular Modeling, Relative Stability, Transition State, Theoretical IR Spectrum, Vibration Modes, solvent effects, Cavitation Energy, Dispersion Energy, Repulsion Energy, SCF PCM corrected Energy, Benzenetriols conformersAbstract
A theoretical investigation concerning the three hydroxyl benzene isomers in
both gas and liquid phases have been carried out. Optimization geometry, relative stability energy, Infrared spectra for all possible isomers have been made using Density Functional Theory DFT/B3LYP basis set. The effect of solvent on the energy thermodynamic factors out infrared spectra have been determined using polarized continuum model PCM. Total free energy in the solution, cavitation energy, dispersion energy including repulsion energy and total non-electrostatic energy have been calculated using self-consistent field theory. The obtained results show a consistent between calculated and theoretical infrared spectra using both DFT/B3LYP and PCM level of calculation in both gas and liquid phases. The results confirm also the role of solvation on the stability of molecules.
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