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 carbamate; trans,cis and any C=O


Model Compounds






Methodology | Problems

methyl N-methylcarbamate acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -38.2 29.8 -4.7 -4.4 -11.1 -28.7
2 -17.1 13.9 -2.2 -1.4 -12.1 -18.9
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