TY - JOUR
T1 - G3 calculations of the proton affinity and ionization energy of dimethyl methylphosphonate
AU - Namazian, Mansoor
AU - Coote, Michelle L.
PY - 2008/7
Y1 - 2008/7
N2 - 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.
AB - 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.
KW - DMMP
KW - Dimethyl methylphosphonate
KW - G3
KW - Ionization potential
KW - Proton affinity
UR - http://www.scopus.com/inward/record.url?scp=43749101504&partnerID=8YFLogxK
U2 - 10.1016/j.jct.2008.02.017
DO - 10.1016/j.jct.2008.02.017
M3 - Article
SN - 0021-9614
VL - 40
SP - 1116
EP - 1119
JO - Journal of Chemical Thermodynamics
JF - Journal of Chemical Thermodynamics
IS - 7
ER -