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Theoretical energy data for contacts between charged imidazole and any C=O


Model Compounds






Methodology | Problems

imidazolium acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -84.2 37.1 -16.0 -5.7 -10.1 -78.9
2 -82.1 37.9 -15.9 -5.9 -10.3 -76.3
3 -50.8 15.3 -7.0 -1.9 -7.5 -51.7
4 -48.1 15.6 -7.0 -1.6 -10.1 -51.2
All


Ees : electrostatic energy.
Eer : exchange-repulsion energy.
Epol : polarisation-induction energy.
Ect : charge-transfer energy.
Edis : dispersion energy.




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