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Theoretical energy data for contacts between aromatic fluoro and amide C=O


Model Compounds






Methodology | Problems

fluorobenzene N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -11.7 10.5 -2.2 -1.7 -6.5 -11.6


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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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