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Theoretical energy data for contacts between delta lactam and any C=O


Model Compounds






Methodology | Problems

2-piperidinone acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -37.4 31.8 -5.3 -4.6 -14.6 -30.2
2 -19.9 15.5 -3.0 -1.8 -16.3 -25.6
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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