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Theoretical energy data for contacts between uncharged pyrimidine and amide C=O


Model Compounds






Methodology | Problems

pyrimidine N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -12.6 9.0 -1.8 -1.2 -8.4 -15.0
2 -9.0 13.0 -2.0 -1.4 -14.9 -14.3
3 -6.7 9.4 -0.7 -0.7 -13.6 -12.2
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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