I've tried to show the MO and electrostatic potential maps in class, but ran into the following issue:
1. after constructing the molecule, I've changed the formal charge on the terminal carbon with out the pi bond to 1 (entered as +1).
2. After optimizing the geometry or using the remote server (which recognizes the +1 charge), generating the MOs shows the 2nd pi MO as occupied, i.e. at some point it has picked up a -1 charge.
The second pi MO is occupied in the cation:
The electrostatic potential map of the cation and anion are the same, despite the difference in charge:
Charge not recognized in allylic cation (vs anion)
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Re: Charge not recognized in allylic cation (vs anion)
Can you please clarify the problem? Note that you must correctly specify the total charge of the molecule when running the actual calculation. The format charges do not actually enter a MO calculation. They are for display / generation of an initial geometry only.
Note that your images do not display, so that may be part of the confusion.
Note that your images do not display, so that may be part of the confusion.
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- Full Name: Paul McPherson
- Organization: Saratov State Technical University
Re: Charge not recognized in allylic cation (vs anion)
I had run into a similar issue when using WebMO on my tablet in class last week, and it looks like I didn't indicate the charge of the molecule correctly. If I do it the right way, the problem does not appear again. Thank you for your explanation!