title: Quantum-chemical and empirical calculations on phospholipids, III. Hydration of the dimethylphosphate anion.
abstract: The binding of water to the dimethylphosphate anion (DMP-) was calculated using the PCILO method. We found binding energies of 25.95 kcal-mol-1 in the O1-P-O3 plane bridgeing the anionic oxygen atoms and 19.3 kacl-mol-1 for the one-site association of a water molecule to an anionic oxygen atom of DMP-. In this range on water molecule added to DMP- in the O1...O3 bridged configuration has a significantly higher binding energy to DMP- than water molecules added to other binding sites. The total binding energy of 5 water molecules to DMP- is 92 kcal-mol-1, a quantity which is about 10% less than the sum of the binding energies of the corresponding monohydrates.
mesh_terms: D001665:Binding Sites; D055598:Chemical Phenomena; D002621:Chemistry; D009943:Organophosphorus Compounds; D010743:Phospholipids; D013816:Thermodynamics; D014867:Water
chemical_list: D009943:Organophosphorus Compounds; D010743:Phospholipids; D014867:Water