Difference between revisions of "Energy Barrier Analysis of the Middle C-C Bond in P3HT via Different Molecular Modeling Methods"
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==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. | ||
+ | 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 a semi-empirical approach== | ||
==Analysis through an ab initio approach== | ==Analysis through an ab initio approach== |
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).