CCDC

   IsoStar 2023.3

  Home Ligand Terminal Ligand Acyclic Links Ligand Ring Systems Ligand Solvates Protein Plots Custom Plots Help




Theoretical energy data for contacts between aliphatic-aliphatic amide and any C=O


Model Compounds






Methodology | Problems

N-methyl acetamide acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -29.9 22.6 -3.4 -3.4 -10.1 -24.1
2 -20.3 14.6 -2.8 -1.6 -13.1 -23.1
3 -19.4 12.9 -2.8 -1.4 -9.8 -20.5
4 -16.9 11.2 -1.5 -1.0 -9.3 -17.5
All


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




Copyright © 2023 The Cambridge Crystallographic Data Centre
12 Union Road, Cambridge, CB2 1EZ, UK, +44 1223 336408
Registered in England No.2155347 Registered Charity No.800579