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Theoretical energy data for contacts between aliphatic-aromatic ether and amide N-H


Model Compounds






Methodology | Problems

anisole N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -23.3 21.4 -2.7 -2.7 -12.8 -20.1
2 -12.4 13.8 -1.2 -1.4 -16.1 -17.4
All


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




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