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06:00 - 17:0017:00 - 00:00

5:14 PM
@DHMO Bear in mind, these charges have little to do with the dipole.
 
@hBy2Py why?
 
An appreciable fraction of the electron density on the carbon side of the bond plane is associated with the oxygen atom.
It's due to the way AIM defines the atom boundaries
For CO, the ORCA computation puts the dipole at 0.128 Debye, oxygen positive
 
for HCO?
 
For HCO+, it puts it at 4.04 Debye, oxygen negative
 
that's a large dipole
 
5:20 PM
For sure
Protonation has a remarkably significant effect on the electron density distribution.
The proton basically acts as a localization center, IIUC
In the case of HCO+, it appears that it localizes electrons away from itself.
Related -- with CO, often it's written as a triple bond
But the AIM ELF basin populations don't support that:
C LP - 2.49e (Slightly over one lone pair on C)
C-O bond - 3.07e (~1.5-order bond)
O LPs - 4.23e (~two lone pairs)
Again, that C-O bond in CO looks to have appreciable charge-shift bond character. High-level, that means that electron density gets "smooshed" out from the bonding region and (often) into the lone-pair region of the atoms involved.
Much of the smooshed density appears to end up on carbon, with a tad going onto the oxygen.
 
so what is the conclusion? @hBy2Py
 
CO has a double bond with charge shift character
HCO+ is likely protonated CO, also with a C=O double bond, with some charge shift character but overall less than with CO
Protonation of CO appears to change the direction of the dipole moment rather dramatically
@DHMO Not sure if there's any particular connection back to the mass spectrum of formic acid
 
5:35 PM
is it particularly stable?
 
¯\_(ツ)_/¯
I can't tell that from the quick analyses I've done thus far.
 
 
1 hour later…
6:37 PM
@paracresol I will deflect the nukes with my coolness
 
6:48 PM
!!flip/Be Nice
 
( つ•̀ω•́)つᗺǝ Nᴉɔǝ
 
Jan
@Loong There’s a connection between Word and typography?
 
@Jan Yes.
 
Is that supposed to be a rhetorical question?
 
The amount of time you spend typing a document in Word is inversely proportional to your typography skills powered by 1/4.
 
Jan
6:52 PM
@hBy2Py Well, you can synthesise carbon monoxide by adding sulphuric acid to formic acid; the mechanism is probably protonation, loss of H2O and then loss of the H-C proton. So there’s no reason why it wouldn’t happen in MS.
It’s supposed to be a joke question ^^ @M.A.R. picked it up well ^^
 
@M.A.R. Actually, people without such skills can be very fast. However, the results speak for themselves.
 
And an echo question grammatically
@Loong Fast is usually of poor quality
Unless it's a formula one race.
 
heh
 
 
2 hours later…
8:29 PM
I'm nowhere near an expert on this but my best guess is that the diene coordinates to Pd. The OH attacks the diene generating a Pd-allyl species and then chloride attacks (first step similar to the Wagner oxidation, last step similar to a Trost allylation). — orthocresol ♦ 7 hours ago
9 upvotes?? really...?
I guess that means I'm probably correct..
 
 
2 hours later…
Jan
10:38 PM
Epic day number 33~ \o/
@ortho I wonder why your post didn’t get any upvote other than mine yet ô.o
 
11:00 PM
@Jan because he cannot count to three ;-)
 
Jan
@Loong You know that there are three kinds of people? ;)
 
11:40 PM
@orthocresol do you think 9 knowledgeable people came over and upvoted your comment?
they just think it's plausible
@Loong could you do MO-calculations of t-BuH?
 
@DHMO no, not really
 
@hBy2Py the above
ok thanks @Loooooong
@Loong what about MeCl?
i'm probably more interested in MeI though
or MeO-Na+
 
@Loong Oops...
trying to think of a HL3 joke
 
Jan
@orthocresol Half-Life 3 confirmed? =O
 
11:56 PM
Personally I'm waiting for Portal 3 although I suspect they aren't working on it :(
 
Jan
Still trying to think of a witty quote to slap between acknowledgements and introduction. I don’t like the fact that they are left page–right page. But maybe I should just leave an intentionally blank page?
 
@Jan I quoted Marie Curie. That was an easy choice in my case.
 
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