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Theoretical energy data for contacts between epoxide and any C=O


Model Compounds






Methodology | Problems

oxirane acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -21.1 16.9 -2.2 -1.6 -12.6 -20.7
2 -15.1 12.0 -1.7 -1.6 -7.7 -14.1
3 -7.2 4.7 -0.9 -0.5 -4.8 -8.7
All


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




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