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Boron Buckyballs: B80 cages in the lab

cen.acs.org

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Re: Boron Buckyballs: B80 cages in the lab

#21

Post by vi_sextus_vi »

SyzygyRhythm wrote: post #18

Boron always seemed like an under-studied element to me. Starting from the bottom, hydrogen of course is very well understood, helium not useful for much, lithium used for many things, and beryllium interesting but unfortunately toxic. Next is boron. Low toxicity, light weight, interesting electron configuration. Compounds like boron nitride and boron carbide have remarkable properties, but seem to get less attention…

Some have noticed. My top example. "solidstate protein synthesis". Interest should asymptotically approach that in orgo since boron makes any cooking more fun,just like butter (garam bleng for the vegans, sorry)

https://www.sigmaaldrich.com/SG/en/technical-documents/techn...

Remarkably pleasant to work with, unlike the class of compounds which include

https://en.wikipedia.org/wiki/Zip_fuel

And

Merlin's TEA-TEB

Easter egg:

At least one town https://en.wikipedia.org/wiki/Boron,_California

(Carbon has too many)

Re: Boron Buckyballs: B80 cages in the lab

#22

Post by setopt »

SyzygyRhythm wrote: post #18

Boron always seemed like an under-studied element to me. Starting from the bottom, hydrogen of course is very well understood, helium not useful for much, lithium used for many things, and beryllium interesting but unfortunately toxic. Next is boron. Low toxicity, light weight, interesting electron configuration. Compounds like boron nitride and boron carbide have remarkable properties, but seem to get less attention…

> helium not useful for much

Maybe not for a chemist, but as a physicist it’s certainly useful. Liquid He cooling, Bose-Einstein condensation, superfluidity, p-wave triplet pairing in He-3, etc. while being basically chemically inert!

Re: Boron Buckyballs: B80 cages in the lab

#24

Post by mkl »

vi_sextus_vi wrote: post #8
ziofill wrote: post #4

This is surely extremely exciting for theorists then!

Not all. It is only exciting for these theorists who predicted it. They can now hardly wait for a proper synthesis? https://cen.acs.org/articles/85/i18/Boron-buckyball-predicte...

It's certainly exciting for theorists who predicted its impossibility, and exciting for any other theorists interested, whether they trusted or doubted the theoretical results.

Re: Boron Buckyballs: B80 cages in the lab

#25

Post by bartvk »

vi_sextus_vi wrote: post #15

this boronic thing (negative ion, really) they _might have seen_ has 241 (valence) electrons.. You'd expect a nice 240 given the symmetry, not a prime number Or maybe a less baity reason is those hints of B_80^- have captured H+ "nuclei", turning into almolecular atoms! Not oxyboronic at all

What do you mean by "turning into almolecular atoms"?

Re: Boron Buckyballs: B80 cages in the lab

#28

Post by RetroTechie »

analog31 wrote: post #12
K0balt wrote: post #3

I wonder what you can do with B80?

I'm waiting for it to show up in Derek Lowe's delightful blog, "Things I will not work with."

Hehe... Any new chemical compound will not be considered hazardous / toxic etc, until a significant amount has been released into the environment. So

1. Figure out how to mass-produce the stuff 2. Come up with some totally unnecessary household & industrial applications, that involve the chemical's release into the environment 3. Find out it's hazardous. Or toxic. Or both. And -bonus points!- doesn't break down.

In that order.

Re: Boron Buckyballs: B80 cages in the lab

#29

Post by adrian_b »

SyzygyRhythm wrote: post #18

Boron always seemed like an under-studied element to me. Starting from the bottom, hydrogen of course is very well understood, helium not useful for much, lithium used for many things, and beryllium interesting but unfortunately toxic. Next is boron. Low toxicity, light weight, interesting electron configuration. Compounds like boron nitride and boron carbide have remarkable properties, but seem to get less attention…

For many properties, boron has an intermediate behavior between carbon and silicon. For a few properties, boron resembles more phosphorus than silicon or carbon (mainly because of a closer ionic size, which makes borates somewhat intermediate between phosphates and silicates).

But both carbon and silicon are extremely cheap and abundant, many orders of magnitude more abundant than boron. Even phosphorus is several orders of magnitude more abundant than boron.

So in many cases there are carbon and/or silicon compounds (or sometimes phosphorus compounds) with properties not very different from some boron compounds. For instance in some applications where boron nitride or boron carbide would be desirable one of diamond, graphite, silicon nitride or silicon carbide may also be acceptable.

Therefore the boron compounds are typically used only when their specific benefits are so great that they overcome any cost difference over possible carbon-based or silicon-based or phosphorus-based substitutes.

In living beings (e.g. in plants), the role of boron is similar to that of phosphorus, both are used in their oxidized form, i.e. as phosphates or borates, which both have an affinity for binding to carbohydrates (like phosphate in nucleic acids) or sometimes to other alcohols (like in cellular membranes).

Re: Boron Buckyballs: B80 cages in the lab

#30

Post by gus_massa »

phrotoma wrote: post #26

Having only just learned what DFT is by reading this article, could someone familiar with the field opine on how significant it would be to discover a physical system that conflicts so much with its predictions?

DFT is an approximation. It's good for some molecules and it's bad for others. There are many methods under the DFT umbrella, so it's more complicated. Some method are good for some molecules, other methods are good for others. Some molecules are easy and can be approximated by many methods, some molecules are hard and no method is good for them.

It's not my area, but I'm sure B80 is one of the tricky ones. In general anything with Boron is hard. This in particular probably have some electrons that are not inside a "bond" between two atoms, but are distributed in the whole molecule. Something like benzene, that has a few electrons in a circular ring of 6 atoms, but in this case it's 3D and with 80 atoms. You need some special cases for the ring in benzene and similar molecules.

The main problem is that solving the molecules exactly needs exponential time in a classical computer. If H is the number of Hydrogen and X is the number of very light atoms, it's like (expt(2*(H+5X)))^3. Heavy atoms enter with a bigger multiplier. And that bound already has a lot approximations and simplifications. So for not trivial molecules and for big molecules that are important in biology with X~=100 or 1000 you must do some approximations.

DFT is one of them. Most of the time it works, specially if you choose the correct method inside the DFT label. I'm not surprised that there are exceptions. If confirmed, probably someone will create a new tweak inside of one of the method to fix the discrepancy.

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