Energy Barrier Analysis of the Middle C-C Bond in P3HT via Different Molecular Modeling Methods
General Info
The molecule above was used for analysis. This structure is a simplified version of the P3HT, for the dihedral angle of the middle C-C bond was the only thing of concern.
For both molecular models used in WebMO (MP3 and HF), the dihedral angle of the central C-C bond was scanned in 40 steps (scan range:-180.00-180.00).