Suppose I've discovered something that I think will be useful for others. But I don't have a question, I just want to share it. Can I post that on Chemistry Stack Exchange? Do I have to do it in a "question-and-answer" format, even if I never had an actual question?
The specific thing I found...
Last night dream has some chemistry (which unfortunately involves a nonexistent metal called Zelene)
3
Basically in the dream, these two molecules are part of my PhD and when they are discussed on the molecule visualisation software in the dream (whose interface is approximate almost exactly by the Paint 3D here) in my supervisor's office (along with another male professor with an unfamilar face)
I first talked about how the first molecule, consists of a dizelenide ligand Ze$_2^{-}$ attached to a zinc with oxidation state +3 and a sulforxide group sticking out
and then I talked about another molecule where the H$_3$Ze$^+$ ligand attached to the +2 oxidation state zinc
I then reported that I observed the molecule where zinc in H$_3$-Ze-Zn-S=O preferentially had the zelene based ligand to bind trans to the SO, while "electronically speaking, the opposite happens for Ze=Ze-Zn-S=O"
(The latter phase need some translation in order to make sense because what the dream is referring to for Ze=Ze-Zn-S=O is that when the electron density is plotted for it, it is less concentrated at the dizelenide and more at the S=O, while it is more balanced in H$_3$-Ze-Zn-S=O)
After that, my supervisor said this is some really exciting result and he is looking forward to the follow ups. I then left the meeting as I woke up
The inspiration of this dream is probably from my recent calculations in my PhD on Rh(I) complexes which half of them failed due to non convergence. My supervisor's happy expression might be directly inspired from my last meeting which is also happy
While only these molecules are described, a lot of this Zelene chemistry is mentioned such as how when the electron density is made to oscillate in the molecule, the dizelenide complex will have a lot less electron density at the dizelenide (as if some enhanced pi backbonding occurs that caused the whole ligand to donate electrons to the SO)) whereas the "Zelenyl" complex will have electron density being balanced evenly about the zinc
and that Zelene behaves like zinc
Interestingly, a long time ago in the past I create a fictional gas called Zenide in a sci-fi of mine with the same symbol. This fictional gas is basically an inverted version of fluorine in that it is so reducing that it behaves as if it has a formal charge of -14
The majority of metals are known for appearing grey to our eyes, but the main exceptions to this are the "famous" group eleven metals, where their distinctive colours have been adequately explained before due to electron bands and the jump from d to s shells (along with the relativistic effects h...
Being an undergraduate chemistry student I have to write a significant amount of hand-ins e.g. lab reports. Up until now I've been using LaTex with mhchem for equations and siunitx for numbers/units, but I've not invested the time and effort in learning other, more complicated chemistry related p...
Being an undergraduate chemistry student I have to write a significant amount of hand-ins e.g. lab reports. Up until now I've been using LaTex with [`mhchem`](https://ctan.org/pkg/mhchem) for equations and [`siunitx`](https://ctan.org/pkg/siunitx) for numbers/units, but I've not invested the time and effort in learning other, more complicated chemistry related packages. This means, that I usually draw mechanisms with ChemDraw and other figures with image editors.
So my question is: which packages is it worth spending the time on learning (and using)?
Hi, @szentsas. I went ahead and posted it for you. Hope that's ok.
@szen I don't have a lot of experience with advanced LaTeX tools, so I can't advise very well about specific packages.
In the end, I would recommend using whatever gives you the least headaches to get it to look how you want. Generating images in other software and including those seems like a perfectly fine approach.
It's sort of like what we usually do here at work: compose figures in Powerpoint, then paste into Word as images.
@M.A.R.ಠ_ಠ I second what @hBy2Py Brian said; in the Kolbe-Schmitt carboxylation using NaOH favours the @ortho product, whereas KOH favours the @para product (courtesy: Clayden's) :3
@hBy2Py Nope, I don't think it works that way here ;P
@hBy2Py Incidentally, I hope to trick convince @ortho into making me his protege. I could do with his Org. Chem expertise O:)
@hBy2Py Can't seen to find the page :'( But the logic was (more or less) like this: The Na+, which is associated with the phenoxide ion (as a counter cation, obviously) is fairly polar and coordinates with CO2, thus paving the way for ortho- substitution. K+ isn't as polar, hence you observe para- substitution (as is typical for electrophilic aromatic substitution) :3
Waves at lord @penta
@hBy2Py Pffffft.
I can't seem to ping Jan... and my spine's tingling :'(
ugh, I really don't understand SCF. The PES is reasonably smooth and if the molecule is unstable, why can't they just let it fully dissociate as its "optimised geometry" and keep throwing these SCF not convergining errors that inform absolutely nothing about what went wrong with the inversion of the Fock matrix
But I don't really understand what makes the wavefunction so screwed up when multiple PES scans in different directions and comparing trends with similar molecules basically indicated the minima has to be somewhere in the middle, and yet the wavefunction keep screwing up whenever it tries to approach it
ok so here's the plan. After T-01_03-00-00a0 finishes running (which won't be long if it hits SCF not converging again), I am gonna make a new batch with multiplicity 2 and see how that goes and compare their SCF energies
gotta be glad I wrote some code that allow me to run all of the last 3 digits in the filename at the same time, hence saving me heaps of time
when checking energies and geometry of the current batch (including the failed ones) this is the most wacky indenylrhodium complex I have ever seen (it is not even tetrahedral)
We're trying to move away from tagging things as specifically being homework problems or not, so there are no plans to replace homework with anything else.
When a piece of limestone react with dilute HCL, a gas X is passed through lime water then a white precipitate Y is formed. On passing excess of gas X, the white precipitate dissolves forming a soluble compound Z.
Identify X, Y and Z. White the chemical equation taking place.
http://crimmingroup.org/blog/blog.html Greens et. al. has a eta2 indenyl. Indenyls are more commonly found as eta3 or eta5 (and very rarely, eta1) though
I recall I also used one paper on my thesis introduction that has a eta2 inidenyl, but since it s late at night, I am not bother to try to find it and dig it up
nope, we are trying to understand the electronic trend that controls the structural indenyl effect (the stablisation of indenyl complexes due to the conformation of the ligands wrt the indenyl ligand)
this is why the data set is so huge as we screen like 600 molecules for each batch
We use NCI as our supercomputer, but we don't expect any charge transfer stuff to happen since they are all in ground state and there is no electrochemistry
I will suspect it will probably be minimal since the ligands we picked are specifically to not be very bulky so that only the electronics will be in focus
the actual complexes have some extra benzene rings at the tether, thus the computation only serve as a guide on where to look next, though more detailed computations were done for the benchmark studies and some experimental complexes
that I am not sure, cause phosphines are often quite stable in many 1st and 2nd row metal complexes. If I recall, I think we don't have any aqua containing complex being isolated, though the complexes we have so far synthesized are sulfoxide and sulfane tethers
Don't worry, you and martin and pentavalentcarbon and terdon have been very helpful in giving me good computational chemistry advice on how to troubleshoot calculations, I really appreciate it
I am probably a lot more amateur than you guys on quantum computing despite doing a PhD and most of the time I only can rely on my chemical knowledge and the property that things roll downhill in a PES to guide my calculations
Hehe - I have no formal training in quantum chem at all. Everything I know, I got from tinkering away over and over again at calculations, from reading manymany papers, and from asking other people their thoughts.
@hBy2Py I'd like an even higher level overview than what's provided there (no, this isn't Dunning-Kruger at work... I'm just interested in the exact kind/composition of propellant)
Ammonium perchlorate composite propellant (APCP) is a modern solid-fuel rocket used in rocket vehicles. It differs from many traditional solid rocket propellants such as black powder or zinc-sulfur, not only in chemical composition and overall performance, but also by the nature of how it is processed. APCP is cast into shape, as opposed to powder pressing as with black powder. This provides manufacturing regularity and repeatability, which are necessary requirements for use in the aerospace industry.
== Uses ==
Ammonium perchlorate composite propellant is typically used in aerospace propulsion...
> Due to its high density, shaped charge and explosively formed penetrator liners have been constructed from tantalum. Tantalum greatly increases the armor penetration capabilities of a shaped charge due to its high density and high melting point.
Group I and II metals react with water because, in the absence of an applied potential, it's very thermodynamically favorable for them to push their electrons onto water
@hBy2Py But what you guys are doing is essentially (from my pleb POV) etching metals at a microscopic scale. At that scale, wouldn't the reaction of the metal with water, as slow as it is, be enough to ruin the design/etching?
That's where our claim to fame is -- identifying pulsed waveform conditions that yield a high-performance process, that work even though things like that might be liable to happen.
This question is a follow up of another thread, where we are discussing Theresa May's accusation of the Russian government which is supposedly behind the recent chemical attack in the UK.
Soon after the attack the UK implemented a chemical analysis which again supposedly shows that this compound...
Suppose I've discovered something that I think will be useful for others. But I don't have a question, I just want to share it. Can I post that on Chemistry Stack Exchange? Do I have to do it in a "question-and-answer" format, even if I never had an actual question?
The specific thing I found...
When a piece of limestone react with dilute HCL, a gas X is passed through lime water then a white precipitate Y is formed. On passing excess of gas X, the white precipitate dissolves forming a soluble compound Z.
Identify X, Y and Z. White the chemical equation taking place.
The Periodic Table
The Periodic Table