Difference between revisions of "Energy Barrier Analysis of the Middle C-C Bond in P3HT via Different Molecular Modeling Methods"
Jump to navigation
Jump to search
| (15 intermediate revisions by the same user not shown) | |||
| Line 1: | Line 1: | ||
==Middle Dihedral Angle with No Substituents== | ==Middle Dihedral Angle with No Substituents== | ||
| − | [[File:Screenshot 2021-04-08 161629.png|400px]] | + | |
| + | Symmetry: C<sub>2h</sub> | ||
| + | |||
| + | [[File:Screenshot 2021-04-08 161629.png|400px]] [[File:Screenshot 2021-04-08 162942.png|400px]] | ||
The molecule above was used for analysis. For the first molecule, the hydrocarbon substituents were removed. | 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: C<sub>1</sub> | |
| + | |||
| + | [[File:Screenshot 2021-04-08 200747.png|400px]] [[File:Screenshot 2021-04-08 201500.png|400px]] | ||
| + | |||
| + | ==Middle Dihedral Angle with Two Methyl Substituents== | ||
| − | + | Symmetry: C<sub>2h</sub> | |
| − | + | [[File:Screenshot 2021-04-08 201041.png|400px]] [[File:Screenshot 2021-04-08 200137.png|400px]] | |
| − | + | ===Replacement of Methyl Substituents with Functional Groups=== | |
| − | + | [[File:Screenshot 2021-04-08 202258.png|400px]] [[File:Screenshot 2021-04-08 202735.png|400px]] | |
Latest revision as of 01:40, 9 April 2021
Middle Dihedral Angle with No Substituents
Symmetry: C2h
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
Middle Dihedral Angle with Two Methyl Substituents
Symmetry: C2h
Replacement of Methyl Substituents with Functional Groups
