Energy Barrier Analysis of the Middle C-C Bond in P3HT via Different Molecular Modeling Methods

From MC Chem Wiki
Jump to navigation Jump to search

Middle Dihedral Angle with No Substituents

Screenshot 2021-04-08 161629.png

Screenshot 2021-04-08 162942.png

The molecule above was used for analysis. For the first molecule, the hydrocarbon substituents were removed.

This calculation took 40.6 seconds to complete.

Middle Dihedral Angle with One Methyl Substituent

Symmetry: CS

Middle Dihedral Angle with Two Methyl Substituents

Screenshot 2021-04-08 201041.png

Screenshot 2021-04-08 200137.png

Retrieved from "http://205.166.159.208/wiki/index.php?title=Energy_Barrier_Analysis_of_the_Middle_C-C_Bond_in_P3HT_via_Different_Molecular_Modeling_Methods&oldid=16566"