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


Model Compounds






Methodology | Problems

1,1-difluoroethane N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -17.0 10.5 -1.7 -1.3 -7.2 -16.8
2 -19.6 14.3 -2.2 -2.1 -7.0 -16.7
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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