Energy Barrier Analysis of the Middle C-C Bond in P3HT via Different Molecular Modeling Methods
Revision as of 21:30, 8 April 2021 by Ssimonson (talk | contribs) (→Analysis through a semi-empirical approach)
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).
Analysis through a semi-empirical approach
For the semi-empirical approach, Paramagnetic Method 3 was the selected theory used.
This calculation took 40.6 seconds to complete.