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

From MC Chem Wiki
Jump to navigation Jump to search

General Info

Screenshot 2021-04-08 161629.png

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

Analysis through an ab initio approach

Retrieved from "http://205.166.159.208/wiki/index.php?title=Energy_Barrier_Analysis_of_the_Middle_C-C_Bond_in_P3HT_via_Different_Molecular_Modeling_Methods&oldid=16538"