Charge not recognized in allylic cation (vs anion)
Posted: Thu Feb 11, 2021 9:09 pm
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:
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: