Thursday, June 8, 2017

Exotic chemistry trumps nature

A few weeks ago the Twitter world was surprised by several Tweets where Chemistry played a big role. First of all, @StuartCantrill posted a cry for help:
A few days later there was a late-night typo by @RealDonaldTrump:
which was deleted the next day (but that does not work), and replaced by a challenge:

This obviously calls for a #CompChem solution, and hence I accepted the challenge and proposed a structure for the cyclic trimer livermorium (at BP86/TZ2P with Spin-Orbit ZORA as done within the ADF program):
Others immediately responded to the second challenge and proposed the solution for the "true meaning of covfefe", which should of course be written differently: CoVFeFe. Martin Stoermer (@MartinStoermer) was the first with a square planar representation of this inspirational metal cluster:
Clemens Anklin (@canklin) proposed an alternative triangular structure;
Chris Cramer (@ChemProfCramer) added in with a cry for tetrahedra to be included:
while Thomas laCour Jansen (@lacour_c) argued for a butterfly model:
And of course a simple linear molecule would also be a possibility. This leads to the following five possible structures for the metal cluster:
And of course, because these are transition-metals with partially-filled d-orbitals, this will lead to spin states:
Almost too many. Nevertheless, since I had developed a spin-state consistent density functional (S12g), the challenge just needed to be met.
And there it is. The most stable form of CoVFeFe is not square 1, not triangular 2 (which was the most popular choice in a Twitter poll), not butterfly 4, nor linear 5. No, it is the tetrahedral 3, as @ChemProfCramer and @Beleg_Doriath already predicted.
Relative energies at S12g/TZ2P (incl. ZORA scalar relativistic corrections)
All of the original data will of course be available on the iochem-bd platform.

Update June 9: Here is the link to the iochem-bd data.

What remains to be seen is whether the metal cluster could however be formed. And that is indeed the case. According to these calculations the formation of the cluster would be exothermic (-198.2 kcal/mol at S12g/TZ2P).

Update June 10: In a follow-up post I show the orbitals and a visualization of what the #CoVFeFe cluster looks like. There are two orbitals with surprising forms!

Update June 18: I have also prepared a high-resolution image to be printed on t-shirts:

That's it. Message to Donald Trump: covfefe corresponds to a tetrahedral metal cluster with a septet spin state.


  1. Its the monomer of Trumpain, (CoVFeFe)3, MW=666.

  2. Hi,
    I just want to say thank you because i searching info for my chemistry assignment and you exactly same thing define, what i want. Thank you again


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