Estudo das estruturas de solvatação e das propriedades dinamicas de soluções aquosas de Li2C4O4 por simulações de dinamica molecular

AUTOR(ES)
DATA DE PUBLICAÇÃO

2000

RESUMO

Molecular dynamic simulation was performed for the first time to Li2C4O4 aqueous solution with the objective of studying solvation of squaric anion in the microscopic level and get a better understanding of the behavior of this anion in solution. Through an analysis of the simulation trajectories, we suggested a possible structure to the solvent cage whose existence had been proposed to explain "contraditory" findings of very slow reorientation and fast modulation regime. Due to its planar geometry and the existence of four exposed oxygen atoms with high partial charges, there is the possibility of this anion to behave as a strong hydrogen bond aceptor when in aqueous solution. Therefore, estimates for the hydrogen bonding distribution around the anion s oxygen, as well as the residence time of water molecules in the first solvation shell were obtained to evaluate the stiffness of the solvent cage. The effects of the anion on the intermolecular structure of water were also evaluated. The dynamical behavior of the anion in solution, including its fast librational motions, and the rotational and translational diffusive behaviors, were investigated in detail seeking comparision with experimental spectroscopic measurements. In addition, the influences of simulation box length, of charges model used for the anion and of the presence of counterion were also analyzed.

ASSUNTO(S)

movimento rotacional (dinamica rigida) ligação de hidrogenio liquidos

ACESSO AO ARTIGO

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