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Theoretical energy data for contacts between ureido; C-N-C-N trans and amide C=O


Model Compounds






Methodology | Problems

methyl urea N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -45.7 30.1 -5.5 -4.1 -13.9 -39.1
2 -40.9 32.0 -5.8 -4.3 -15.0 -34.1
3 -37.5 25.8 -4.5 -3.6 -10.1 -29.8
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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