ReaktionChamber
Harmless
Posts: 10
Registered: 6-12-2017
Member Is Offline
Mood: No Mood
|
|
Hückel method for Vinylamine and others
Can I use Hückel method to calculate the MO energy levels of vinylamine? If yes, how many pi electrons does the amine group contribute?
Another question: Could I use the Hückel method for propene, which is not a conjugated pi system?
I know that for Pyridine each Carbon and the Nitrogen donate one pi electron, so I would use the parameters for 1 electron (Hückel parameters). For
cyclopentadiene derivates, for example Pyrrole, I can also use the Hückel method, but here nitrogen contributes 2 pi electrons.
Parameters: https://pubs.acs.org/doi/10.1021/jo01311a060
|
|
|
walruslover69
Hazard to Others
Posts: 233
Registered: 21-12-2017
Member Is Offline
Mood: No Mood
|
|
I'm sure there is a way to calculate vinylamine with the Huckel method, but it would not be as simple as with heterocycles like pyrrole, or pyridine.
My guess is that the HOMO is the nitrogen non bonding orbitals and the LUMO is the Pi* from the conjugated pi system. I am fairly confident from
experience that vinylamine would have UV-vis absorption peaks due to that transition around 250-325nm.
Yes Propene should be the same as ethene, to which there are several examples including on the wiki.
https://en.wikipedia.org/wiki/H%C3%BCckel_method#:~:text=The...
[Edited on 23-7-2024 by walruslover69]
|
|
|
![[*]](images/xpblue/default_icon.gif){kind=icon}
