G3 calculations of the proton affinity and ionization energy of dimethyl methylphosphonate

Mansoor Namazian, Michelle L. Coote

Research output: Contribution to journalArticlepeer-review

21 Citations (Scopus)

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 languageEnglish
Pages (from-to)1116-1119
Number of pages4
JournalJournal of Chemical Thermodynamics
Volume40
Issue number7
DOIs
Publication statusPublished - Jul 2008
Externally publishedYes

Keywords

  • Dimethyl methylphosphonate
  • DMMP
  • G3
  • Ionization potential
  • Proton affinity

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