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

Mansoor Namazian; Michelle L. Coote

doi:10.1016/j.jct.2008.02.017

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

Mansoor Namazian, Michelle L. Coote

Research output: Contribution to journal › Article › peer-review

22 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 language	English
Pages (from-to)	1116-1119
Number of pages	4
Journal	Journal of Chemical Thermodynamics
Volume	40
Issue number	7
DOIs	https://doi.org/10.1016/j.jct.2008.02.017
Publication status	Published - Jul 2008
Externally published	Yes

Keywords

Dimethyl methylphosphonate
DMMP
G3
Ionization potential
Proton affinity

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10.1016/j.jct.2008.02.017Licence: In Copyright

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title = "G3 calculations of the proton affinity and ionization energy of dimethyl methylphosphonate",

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.",

keywords = "Dimethyl methylphosphonate, DMMP, G3, Ionization potential, Proton affinity",

author = "Mansoor Namazian and Coote, {Michelle L.}",

year = "2008",

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volume = "40",

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journal = "Journal of Chemical Thermodynamics",

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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 - Dimethyl methylphosphonate

KW - DMMP

KW - G3

KW - Ionization potential

KW - Proton affinity

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DO - 10.1016/j.jct.2008.02.017

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JO - Journal of Chemical Thermodynamics

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

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Keywords

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