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Theoretical energy data for contacts between beta lactam and amide C=O


Model Compounds






Methodology | Problems

2-azetidinone N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -46.6 36.7 -6.4 -5.7 -12.6 -34.5
2 -39.5 30.2 -5.6 -4.2 -14.7 -33.8
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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