Kovacevic B, Maksic Z B
Quantum Organic Chemistry Group, The "Ruder Boskovic" Institute, POB 180, 10002 Zagreb, Croatia.
Org Lett. 2001 May 17;3(10):1523-6. doi: 10.1021/ol0158415.
[structure: see text] It is shown that the pK(a) values of strong neutral organic (super)bases in acetonitrile are well described by the density functional theory (DFT) employing the isodensity polarization continuum model (IPCM) for treating solvent-solute interactions. High pK(a) values are predicted for two model compounds, and their synthesis is strongly recommended.
[结构：见正文] 结果表明，采用等密度极化连续介质模型（IPCM）处理溶剂-溶质相互作用的密度泛函理论（DFT）能够很好地描述强中性有机（超）碱在乙腈中的pK(a)值。预测了两种模型化合物具有较高的pK(a)值，并强烈建议对其进行合成。
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