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Theoretical energy data for contacts between aliphatic-aliphatic amide and carboxylate


Model Compounds






Methodology | Problems

N-methyl acetamide acetate
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -115.9 77.3 -31.3 -18.4 -18.3 -106.7
2 -109.5 81.2 -26.4 -18.4 -20.3 -93.5
All


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




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