Estudo de solvatocromismo em líquidos moleculares orgânicos via método seqüencial Monte Carlo/Mecânica Quântica

Abstract

The Sequential Monte Carlo / Quantum Mechanical method was applied to study the solvatochromic shifts and the dipole moments for organic molecules: Uracil in water, - carotene in oleic acid, ricinoleic acid in methanol and in ethanol and oleic acid in methanol and in ethanol. The optimizations and charges distributions had found by Density Functional Theory through the B3LYP functional and sets basis functions 6-31G(d) to all molecules except water and Uracil, whose was applied the sets basis functions 6-311++G(d,p). In the classical approach, Monte Carlo, was applied the algorithm Metropólis through the DICE program. The sampling of statistically relevant configurations to averaged calculations of the properties was used with auto-correlation function performed to each system. The Radial Distribution Function of the molecular liquids was applied to separate the first shell solvation for each system, which gives the main interaction between solute-solvent. The statistically relevant configurations of the first shell of solvation of the each system were subject a quantum mechanical calculations at the semi-empiric level with the method ZINDO/S-CI. The absorptions spectrum had found to solutes in gas phase and to the systems of molecular liquids spoken. The electric dipole moments of these were also found. All the bands of spectrum absorptions had a blue shift, except the second band of the -carotene in oleic acid that was a red shift. The results found have a very good agreement with the values found in the literature. All the system had increase in the electric dipole moments because the solvents molecules are polar molecules. The system of fatty acids in alcohols had results very similar, in other words, the fatty acids mentioned had characteristics spectroscopic similar submitted to same solvents. The simulations whose with Sequential Monte Carlo / Quantum Mechanical method were studied show the methodology is effective to find the spectroscopic proprieties of molecular liquids analyzed.