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Theoretical energy data for contacts between dithioester and


Model Compounds






Methodology | Problems

methyl dithioacetate imidazole
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -24.9 20.5 -2023.1 -2.7 -7.3 -16.6
2 -16.3 12.4 -1.8 -1.9 -6.5 -14.1
3 -9.8 9.2 -1.4 -1.4 -5.6 -8.9
All


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




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