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Theoretical energy data for contacts between aliphatic-aromatic ether and any C=O


Model Compounds






Methodology | Problems

anisole acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -13.3 15.4 -1.6 -1.5 -15.8 -16.9


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




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