Abstract
Dimethyl methylphosphonate (DMMP), an important flame retardant in lithium-ion batteries, has been studied theoretically. The energy, enthalpy, and Gibbs free energy of DMMP and its protonated form (DMMP-H+) have been calculated using the high-level ab initio methods G3(MP2), G3(MP2)//B3LYP, G3, G3//B3-LYP, and CBS-QB3. All calculated proton affinities showed good agreement with experiment (within 1.5%), with the best values being obtained with G3MP2. At this level of theory, the calculated proton affinity of DMMP is 895 kJ · mol-1. The ionization potential (9.94 eV) was calculated using the related procedure G3(MP2)-RAD, and also showed excellent with experiment (0.6%). Hydrogen bonding in DMMP-H+ has also been studied.
Original language | English |
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Pages (from-to) | 1116-1119 |
Number of pages | 4 |
Journal | Journal of Chemical Thermodynamics |
Volume | 40 |
Issue number | 7 |
DOIs | |
Publication status | Published - Jul 2008 |
Externally published | Yes |
Keywords
- Dimethyl methylphosphonate
- DMMP
- G3
- Ionization potential
- Proton affinity