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氢键给体酸度a~H是线性溶剂化能相关(LSER)理论中一种重要的参数,用来度量化合物给出氢键的能力.它既可用实验方法直接测定,也可通过一定的方法估算得到,然而随着化合物的种类增多,结构复杂化,测定既费时又存在着困难.本文根据线性溶剂化能相关理论建立一种新的估算方法.线性溶剂化能相关(LSER)理论认为,溶质在两相溶剂间的分配(以分配系数的对数值1gK来表示)被考虑为三方面的贡献:(1)反映溶质分子在溶剂中挤出一个可以容纳自己的空穴所需要能量的窝穴项,以溶质的分子体积V(摩尔体积V或Vanderwaals摩尔体积V_i)表征;(2)
Hydrogen bond donor acidity a ~ H is an important parameter in the linear solvatochromatic correlation (LSER) theory and is used to measure the ability of a compound to give a hydrogen bond. It can either be determined experimentally, or by a certain method However, with the increase of the types of compounds, the complicated structures and the time-consuming and difficult-to-measure methods, a new estimation method based on the theory of linear solvation energy is proposed in this paper.Linear solvation energy correlation (LSER) The distribution of solutes between two-phase solvents, expressed as a logarithmic value of the partition coefficient 1gK, is considered as a contribution of three aspects: (1) Reflections of the solute molecules in the solvent by extruding a solvent that can hold its own hole Cavity, characterized by molecular volume V of solute (molar volume V or Vanderwaals molar volume V_i); (2)