G3 Calculations of the proton affinity and ionization energy of dimethyl methylphosphonate
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...[Show more]
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|Source:||Journal of Chemical Thermodynamics|
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