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Theoretical energy data for contacts between aliphatic-aliphatic amide and phenol OH


Model Compounds






Methodology | Problems

N-methyl acetamide phenol
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -37.8 17.6 -4.3 -3.2 -10.1 -37.9
2 -22.7 18.8 -2.4 -2.4 -10.8 -19.4
3 -21.9 24.4 -2.1 -2.4 -12.5 -14.5
All


Other important minima expected.

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




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