A few days later there was a late-night typo by @RealDonaldTrump:Can somebody please hurry up and make a cyclic trimer from livermorium – I'm desperate to use 'Bizarre Lv triangle' as a cover line at NChem— Stuart Cantrill (@stuartcantrill) May 26, 2017
which was deleted the next day (but that does not work), and replaced by a challenge:Despite the constant negative press covfefe— Donald J. Trump (@realdonaldtrump) May 30, 2017
Who can figure out the true meaning of "covfefe" ??? Enjoy!— Donald J. Trump (@realDonaldTrump) May 31, 2017
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:something like this?— Marcel Swart (Eng.) (@Marcel_Swart) May 27, 2017
(cyclic Lv3 trimer with odd orbitals) pic.twitter.com/UZHUC7zVOl
@canklin) proposed an alternative triangular structure;
Chris Cramer (@ChemProfCramer) added in with a cry for tetrahedra to be included:I would like to propose an alternate structure pic.twitter.com/tEBL2jmGzJ— Clemens Anklin (@canklin) May 31, 2017
while Thomas laCour Jansen (@lacour_c) argued for a butterfly model:WHY DO YOU HATE TETRAHEDRA!??— WellTarredFlask ⚗ (@ChemProfCramer) June 7, 2017
And of course a simple linear molecule would also be a possibility. This leads to the following five possible structures for the metal cluster:I already calculated it is the square form of @MartinStoermer. It has a weird bend though and a lot of spin. pic.twitter.com/rC7MKTxZCq— Thomas L.C. Jansen (@lacour_c) June 7, 2017
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.Oh, it’s got spin. So many spins. The best spins really. Nobody has spins like CoVFeFe!— Matthias Lein (@m_onlein) May 31, 2017
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)|
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: