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


Model Compounds






Methodology | Problems

fluorobenzene acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -1223 10.9 -1.6 -1.5 -6.9 -11.5
2 -8.8 7.9 -1.2 -1.2 -5.2 -8.6
All


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




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