Energy Barrier Analysis of the Middle C-C Bond in P3HT via Different Molecular Modeling Methods

Middle Dihedral Angle with No Substituents

The molecule above was used for analysis. For the first molecule, the hydrocarbon substituents were removed.

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)