Start Date
2021
Description
To find barriers to hydroxyl rotation in neutral aesculetin and in the anion, potential energy surfaces needed to be generated for both using Gaussian 16 software via WebMO to do Coordinate Scans. These involved optimizing geometry and calculating energy at every 4.5° interval in a 360° rotation of each hydroxyl. In the gas phase, we used the B3LYP/6-31G(d) method. In the aqueous phase, we added SMD/UAKS solvation model
Recommended Citation
Laney, George Du and Muyskens, Mark, "Energetic Topography of Hydroxyl Rotation in Aesculetin" (2021). Summer Research. 10.
https://digitalcommons.calvin.edu/summer_research/2021/Posters/10
Included in
Energetic Topography of Hydroxyl Rotation in Aesculetin
To find barriers to hydroxyl rotation in neutral aesculetin and in the anion, potential energy surfaces needed to be generated for both using Gaussian 16 software via WebMO to do Coordinate Scans. These involved optimizing geometry and calculating energy at every 4.5° interval in a 360° rotation of each hydroxyl. In the gas phase, we used the B3LYP/6-31G(d) method. In the aqueous phase, we added SMD/UAKS solvation model