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).

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.

Analysis through an ab initio approach

For the ab initio approach the Hartree Fock (HF) theory was used

This calculation is still taking place (30+ minutes)