Molecular dynamics simulations of benzene and 12 fluorobenzenes with various degrees of fluorine substitution in water reveal that the accumulation of water in the first solvent shell decreases with increase in number of fluorine atoms relative to benzene, with an exception of hexafluorobenzene. Further, the solute–solute radial density function indicates that partially substituted fluorobenzenes sample $$ \uppi $$ π -stacked and T-shaped geometries. In contrast benzene and hexafluorobenzene sample only the T-shaped geometries. Comparison of solute–solute and solute–solvent radial density functions suggests that solute–solute interactions is preferred over solute–solvent interaction, which suggests the hydrophobic nature of fluorobenzenes, which increases with increase in number of fluorine atoms on the phenyl ring. The spatial distribution of water around the fluorobenzenes suggests that water avoids the C–F bond group, which indicates increase in hydrophobicity of fluorobenzenes with number of fluorine atoms.

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氟苯的水合：分子动力学模拟研究

苯和水中具有不同氟取代度的 12 氟苯的分子动力学模拟表明，第一溶剂壳中水的积累随着相对于苯的氟原子数的增加而减少，六氟苯除外。此外，溶质-溶质径向密度函数表明部分取代的氟苯样品 $$ \uppi $$ π 堆积和 T 形几何形状。相比之下，苯和六氟苯仅对 T 形几何形状进行采样。溶质 - 溶质和溶质 - 溶剂径向密度函数的比较表明，溶质 - 溶质相互作用优于溶质 - 溶剂相互作用，这表明氟苯的疏水性，随着苯环上氟原子数量的增加而增加。