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


Model Compounds






Methodology | Problems

2-pyrrolidione acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -39.5 30.6 -7.0 -4.2 -23.3 -43.5
2 -31.2 21.1 -5.6 -2.8 -13.5 -32.0
3 -38.0 31.0 -5.3 -4.0 -14.1 -30.4
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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