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Theoretical energy data for contacts between formyl and amide C=O


Model Compounds






Methodology | Problems

acetaldehyd N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -18.2 12.1 -2.1 -1.4 -10.5 -20.1
2 -19.8 11.8 -2.5 -1.5 -7.9 -19.8
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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