Predicting pKa values in Chem3D
Predict acid dissociation constants via ChemBio3D's MOPAC computational chemistry interface.
This video demonstrates how to use Chem3D's interface to MOPAC to predict pKa, focusing on:
- Method for predicting monoprotic pKa (example: cholesterol)
- Predicting pKa for multiple labile protons (example: glucose)
- Importance of using energy-minimized conformation
- Identifying individual proton's pKa in polyprotic predictions
- Methods for predicting polyprotic acid pKa (example: phosphoric acid)
- Using Chem3D to set up successive deprotonizations for polyprotic acids
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