The Kamlet and Taft solvent basicity parameter, β, and solvent polarity/polarizability parameter, π*, were analyzed in terms of properties of the solvent molecules derived from computational chemistry. The analysis of β, using a larger data set, confirms earlier conclusions that, for aprotic solvents, the basicity is determined by the partial charge on the most negative atom of the solvent molecule and by the energy of the highest energy molecular orbital associated with the donor site. For alcohols and nitrogen bases containing N–H moieties, the β values deviate systematically from those for the non-hydrogen bonding solvents. Analysis of the polarity/polarizability parameter, π*, shows that it depends directly on the dipole moment, and quadrupolar amplitude of the solvent and on the energy of the highest occupied molecular orbital, but decreases linearly with increasing solvent polarizability.

中文翻译：

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使用计算推导的分子特性研究 Kamlet-Taft β 和 π* 标度的溶剂碱度和极性/极化率

Kamlet 和 Taft 溶剂碱度参数 β 和溶剂极性/极化率参数 π* 根据计算化学衍生的溶剂分子的特性进行分析。使用更大的数据集对 β 进行的分析证实了先前的结论，即对于非质子溶剂，碱性取决于溶剂分子最负原子上的部分电荷以及与分子相关的最高能量分子轨道的能量。捐助网站。对于含有 N-H 部分的醇和氮碱，β 值与非氢键溶剂的β 值有系统的偏差。对极性/极化率参数 π* 的分析表明，它直接取决于溶剂的偶极矩和四极振幅以及最高占据分子轨道的能量，