The University of Tokyo and AGC announced on August 12, 2022, the synthesis of ” fully fluorinated cubane,” in which fluorine atoms are bonded to carbon atoms at all eight vertices of cubane, a cubic molecule, and the successful observation of electron confinement inside the cubane.
That’s amazing!
I’m very deeply moved because I know both the professor from Tokyo University and the AGC researcher well.
In honor of this, I calculated the molecular orbitals of CNDO/2.
The SMILES structural formula for the all-fluorinated cubane is as follows.
FC12C3(F)C4(F)C1(F)C5(F)C2(F)C3(F)C45F
It is easy to create a 3D structure and calculate CNDO/2 with the pirika web app, so do it yourself.
The result is as follows. (This CNDO/2 calculation does not look at the result of the calculation. (This CNDO/2 calculation is not looking at the result of the calculation, but the CNDO/2 program and structure are sent to the browser, and you see what is calculated on the browser. The faster the calculator and the Internet become, the easier it is to do this kind of thing, which is fun and inspires us in many ways).
Drag with the mouse to rotate, drag with the shift key to zoom in or out, and drag with the Option key to translate.
In this program, the p orbitals are represented by red and blue spheres.
If you rotate the molecule, you will see that of the p orbitals on the carbon at each vertex, the blue spheres all point toward the inside of the cube.
So, it seems that the electrons are balanced at the center of the cube and are trapped there.
That’s cool, it’s like laser/plasma containment in nuclear fusion.
Come to think of it, room temperature fusion was also something about hydrogen absorbed in Pd fusing, but what was the LUMO at that time?
I can’t calculate it with CNDO/2.