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Theoretical energy data for contacts between aromatic fluoro and amide N-H


Model Compounds






Methodology | Problems

fluorobenzene N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -12.4 10.7 -1.3 -1.3 -8.3 -12.5
2 -7.6 7.7 -1.1 -1.1 -9.2 -11.3
All


Click here to see other minima for this system.

Ees : electrostatic energy.
Eer : exchange-repulsion energy.
Epol : polarisation-induction energy.
Ect : charge-transfer energy.
Edis : dispersion energy.




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