@Buttonwood @DSVA Hey guys, I like to thank you for suggesting pymol. I finally managed to align and compare the two molecules. Just as I expected, the slight deviation of the structures from the double and triple zeta calculations are not covered by the 4 molecular parameters of interest in my project. This might be important in assessing which part of the metal complex is sensitive to what basis set and calculation methods when we get to the unknown samples (which were not synthesized yet)
@Buttonwood How could I forget the number one problem. It is so easy to get a borked Word document even doing simple stuff. Save a document with Word 2011 for Mac, stuff is messed up when you open it in latest Word for Windows, someone else accidentally duplicated a bunch of text in the same document with Word 2016 for Mac...collaborating with it is impossible. Version control...basically non-existent.
There's a butterfly in a glass bottle and you'll pump some gas into the bottle and the close the bottle?So,what will happen to that butterfly in thus bottle?.
The poor 10th-grader. People, just because you know some stuff doesn't mean you have to show it.
There is no reason why carbon shouldn't be able to form a quadruple bond. In a way it should be able to form a sixtuple bond with its core electrons. The reason why it doesn't do that is because the ...
This comment:
@hBy2Py : I'm not sure you really know what you are talking about. The term "likelihood" in this context alone is "badly flawed". There are several other problems and misunderstandings in your answer, but I don't think this is the time and place. I also gave an answer for a 10thgrader. I see you are on some kind of purity trip to keep this forum clean from non-publishable answers, but please keep in mind that most questions here get asked by kids. — AMT17 mins ago
I’ld love to say Nuke from orbit but I think it should stay as a bad example? I mean it tries to answer the question it just fails so miserably at it …
@Jan I don't believe this. I will delete this question shortly because apparently it's not according to conventional chemistry, but you sir need to learn some stuff about quantum mechanics. Of course the core electrons contribute. — AMT57 secs ago
LOL!
@Jan I have to save this for posteriortiy because it will get deleted. So screenshotted!
I'm not sure about that answer. It's just a lot of waffling without any substance.
At least the opening lines "The poor 10th-grader. People, just because you know some stuff doesn't mean you have to show it" got taken out. So that's a win, from my point of view...
@Jan @ortho I can't tell whether the guy is serious, or trolling.
I mean, from his profile bio:
My interests include the combination of the power of the mind with modern quantum physics to obtain a unified world view as well as psychology. I'm currently doing independent research on the effect of brain waves on water clusters.
In my understanding localized molecular orbitals (LMOs) are equivalent to "standard" molecular orbitals, often called canonical orbitals (CMOs—by the way, why are they called canonical?). We can produce LMOs by linear combination of CMOs and they represent the same physical state.
I have two que...
Would it be worth to to add a badge for offering a certain amount of rep over time (say 1000) towards bounties? It could be called the Sheriff badge.
This sounds like a good idea to me now but I've been drinking.
Update:
With the introduction of the new bounty system, this request has become r...
If someone gives away lot of his reputation points for his questions (using bounties) he should get the badge "big spender" or "seeder" or "motivator".
@Tyberius The "density matrix" used in the course of a HF calculation, as referred to by your link, is very different from the first-order reduced density operator, $\Gamma(\mathbf r_1)\equiv\int{\Psi\Psi^*\,d\mathbf r_2d\mathbf r_3\ldots d\mathbf r_n}$, whose matrix representation is diagonalized to generate natural orbitals. Personally, I would be inclined to call the former "density matrix" an "overlap matrix," instead, as it's what is used to probe the orthonormality of the canonical MOs. — hBy2Py1 min ago
I absolutely encourage posting while drunk. +1 to you.
And (soberly, sadly) I'm not sure this would be the best idea -- you could get folks offering up easy 100 points on questions they haven't selected an answer to just to get this badge. Bounties are meant to be sort of a last resort incentivi...
(I slightly edited the question after Klaus Warzecha's comment)
I was reading a book called 'Hundred and Seven Stories of Chemistry'.
There is a chapter about how the attributes of different elements can change in presence of enormous pressure and temperature. The book says in presence of enormo...
Hey guys (girls too) I am doing a industrialization project at school and I need to create with my team a textbook about how to make the whole plant from the reactor to the smallest pipe to produce 50kT of aspirin every year.
And in one step we have to mix 30/70 of water/ethanol to use is as a solvant. The total mixture is around 5 m^3
I'm looking for great values of the enthalpy of mixing of this mixture (well water/ethanol in general at x% in ethanol) to design my heat exchanger
I looked at many things on the net but I'm quite confuse because there is not a lot things.
Do you know maybe a database with those kind of things. I thought water/EtOH mixture was well known
I can use Aspen Plus at school but I don't how I can do to predict it using Aspen so well if you have idea I would be glad thanks
the big problem I am having is because the anomeric carbon is tricky
so the first approach won't five you any stereoselectivity (and problably won't work at all)
the second doesn't work becaus eI can't oxidize selectively
the third is best. It comes from an approach described by Overman et al.
but the issue is that the anomeric effect makes the initial furanoside ring closure favour the wrong diastereomer... so I will need to do an inversion. I would've liked to set it up so the anomeric effect gives me the right one, but I can't figure out a way so far.
I also considered that as an approach to Darwinolide synthesis (I want to use a stereoselective claisen rearrangement), but the problem is that it requres α,β-unsaturated ketones