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 monoanionic phosphato; major conformer and any C=O


Model Compounds






Methodology | Problems

methyl phosphate acetone
Interaction Energies (kJ/mol)
Minima Ees Eer Epol Ect Edis Etotal
1 -59.3 49.9 -20.3 -13.2 -13.9 -56.7
2 -50.5 28.2 -14.2 -7.2 -12.4 -56.1
3 -36.7 37.3 -9.9 -6.5 -18.0 -33.8
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