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


Model Compounds






Methodology | Problems

methyl urea acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -39.9 31.3 -5.9 -3.9 -14.7 -33.1
2 -34.1 22.1 -3.8 -3.1 -10.5 -29.4
All


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




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