A series of phosphazenes and ylidophosphoranes are screened as robust organosuperbases by using density functional theory (DFT). Upon protonation, most of the designed superbases formed positive aromatic rings and their PA values were calculated in the range of 1054–1208 kJ mol⁻¹. For comparison the basicity of the compounds, the aromaticity indices associated with the organosuperbases and their conjugate acids have been also calculated with the same method. Some structural isomers and tautomers of the designed bases have been also investigated by DFT calculations.

中文翻译：

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利用芳香性设计磷腈和甲酰基膦基超碱的理论研究

通过使用密度泛函理论（DFT），将一系列磷腈和甲叉膦酸酯筛选为健壮的有机超强碱。质子化后，大多数设计的超碱形成正芳香环，其PA值计算在1054–1208 kJ mol ^-1范围内。为了比较该化合物的碱性，还使用相同的方法计算了与有机超强碱及其共轭酸相关的芳香性指数。还通过DFT计算研究了设计碱基的一些结构异构体和互变异构体。