Rotational Energy Barrier Analysis of the Middle C-C Bond in P3HT Like Compounds

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Materials and Methods

Middle Dihedral Angle with No Substituents

Symmetry: C2h

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: C1

Screenshot 2021-04-08 200747.png Screenshot 2021-04-08 201500.png

Middle Dihedral Angle with Two Methyl Substituents

Symmetry: C2h

Screenshot 2021-04-08 201041.png Screenshot 2021-04-08 200137.png

Replacement of Methyl Substituents with Functional Groups

Screenshot 2021-04-08 202258.png Screenshot 2021-04-08 202735.png

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