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


Model Compounds






Methodology | Problems

chlorobenzene acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -10.8 8.6 -1.2 -1.1 -5.8 -10.3
2 -0.8 3.4 -0.6 -0.5 -3.3 -1.8
All


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




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