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Theoretical energy data for contacts between nitro and amide C=O


Model Compounds






Methodology | Problems

nitromethane N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -33.7 23.5 -3.7 -2.4 -15.2 -31.5
2 -31.4 20.5 -3.3 -2.1 -13.0 -29.3
3 -19.3 9.1 -2.0 -1.5 -5.5 -19.1
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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