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anybody know if there is a strict number considered to be the maximum activation energy of a reversible reaction?
I tend to think of reactions with under 20 kcal/mol ∆G‡ , and very small ∆G as being reversible, but is there a quantitative justification to back up this claim?
TL;DR
$\ce{BCl3}$ does not dimerize to $\ce{B2Cl6}$ due to a conflict between the short $\ce{B-Cl}$ bond length in $\ce{BCl3}$ $(1.74~\mathring{\mathrm{A}}$ in my calculations$)$ and the long $\ce{B-Cl}$ bond lengths $(\sim 2~\mathring{\mathrm{A}})$ that would be required for the $\ce{B2Cl2}$ c...
#p PBE1PBE/def2SVP
gfinput gfoldprint iop(6/7=3)
opt(tight, modredundant)
int(ultrafine)
B2H6 scan
0 1
B -4.91130 1.95714 -6.10613
H -3.80330 1.95714 -6.10613
H -5.46530 2.39076 -5.25014
H -5.46530 1.52351 -6.96212
B -2.06337 -4.02491 0.00000
H -0.95537 -4.02491 0.00000
H -2.61737 -4.79680 -0.57003
H -2.61737 -3.25303 0.57003
B 1 5 S 15 0.5
this should do something similar... although you should reset the geometry manually to d(B-B)=1.5 and then add the modred line, or set it to 9 and then scan with -0.5
oh, i forgot grimme dispersion... so add EmpiricalDispersion=GD3BJ to the route
@gannex the teacher said our spectrum was good and it was correct to not see the alkynes peaks because the mass difference of each side groups of the alkyne was not very big (only 9 g/mol)
The others must have the alkyne which have a terminal (don't know the english name we say alcyne "vraie" in French I'm not sure to say "true" alkyne in english ^^) H
Does "How do you take/process constructive feedback?" ask me how I do feedback or if somone one do one speaking to me how I will improve and take care about it ?
It would have been overkill even for that though. I had a Radeon HD 5870 which was a huge power hog, but still nowhere close. Now it has a GTX 970 which I think is more efficient?
xD I should’ve just made it a 0.5 krep bounty to being with. I have to double the amount every time. But then again, Mart doesn’t really need any reputation anymore … ;)
On Chemistry Stack Exchange, we have a policy against questions that exists only to promote unconventional theories (see What topics can I ask about here?):
Some kinds of questions aren’t allowed here:
(…)
Pitches for your own personal theories or work: We deal with mainstream ch...
TL;DR
$\ce{BCl3}$ does not dimerize to $\ce{B2Cl6}$ due to a conflict between the short $\ce{B-Cl}$ bond length in $\ce{BCl3}$ $(1.74~\mathring{\mathrm{A}}$ in my calculations$)$ and the long $\ce{B-Cl}$ bond lengths $(\sim 2~\mathring{\mathrm{A}})$ that would be required for the $\ce{B2Cl2}$ c...
The Periodic Table
The Periodic Table