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Theoretical energy data for contacts between difluoromethyl and amide N-H


Model Compounds






Methodology | Problems

1,1-difluoroethane N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -11.8 6.6 -1.1 -0.9 -5.2 -12.4
2 -10.1 8.5 -1.0 -1.0 -6.4 -10.0
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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