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


Model Compounds






Methodology | Problems

methyl dithioacetate N-methyl acetamide
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -20.9 19.6 -1.8 -2.4 -8.3 -13.7
2 -13.3 11.7 -1.3 -1.6 -7.6 -12.1
3 -9.0 10.2 -1.0 -1.2 -8.1 -9.0
All


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




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