Difference between revisions of "Energy Barrier Analysis of the Middle C-C Bond in P3HT via Different Molecular Modeling Methods"
Jump to navigation
Jump to search
| Line 1: | Line 1: | ||
==General Info== | ==General Info== | ||
[[File:Screenshot 2021-04-08 161629.png|400px]] | [[File:Screenshot 2021-04-08 161629.png|400px]] | ||
| + | |||
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. | 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). | 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). | ||
Revision as of 21:25, 8 April 2021
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).