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Theoretical energy data for contacts between phosphonato and amide N-H


Model Compounds






Methodology | Problems

methyl phosphonate N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -99.7 62.5 -24.8 -13.4 -17.9 -93.4
2 -74.2 37.7 -16.1 -8.2 -12.6 -73.4
3 -68.9 39.0 -13.1 -7.6 -12.0 -62.6
All


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




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