Novel and Polynuclear K- and Na-Based Superalkali Hydroxides as Superbases Better Than Li-Related Species and Their Enhanced Properties: An Ab Initio Exploration.

Using the NBO approach, the natural charges ( Q K ) on the K atoms of the FK 2 OH, OK 3 OH, and NK 4 OH have been calculated as 0.976e, 0.955e, and 0.903e, respectively (note that the Q K on the bridged K atoms are shown here) and such a decreasing trend is due to the enhanced X–K bond lengths with the O–K bond length of KOH (KOH (2.244 Å) < FK 2 OH (F–K: 2.396 Å) < OK 3 OH (O–K: 2.464 Å) < NK 4 OH (N–K: 2.788 Å)) altering from FK 2 OH to NK 4 OH species.

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