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Theoretical energy data for contacts between pyridinium-1-yl and amide C=O


Model Compounds






Methodology | Problems

pyridinium-1-methyl N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -68.1 25.2 -10.1 -3.8 -10.5 -67.3
2 -59.5 21.3 -9.1 -3.1 -14.2 -64.6
3 -48.6 13.3 -5.4 -1.8 -5.9 -48.4
All


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




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