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Theoretical energy data for contacts between aliphatic methylamino and amide C=O


Model Compounds






Methodology | Problems

dimethylamine N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -25.0 22.2 -3.2 -3.1 -9.3 -18.4
2 -17.4 15.8 -2.8 -2.5 -7.7 -14.6
All


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




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