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Author(s):   Sullivan, P.A.; Sumathi, R.; Green, W.H.; Tester, E.W.
Title:   Ab initio modeling of organophosphorus combustion chemistry
Journal:   Phys. Chem. Chem. Phys.
Volume:   6
Page(s):   4296 - 4309
Year:   2004
Reference type:   Journal article
Squib:   2004SUL/SUM4296-4309

Reaction:   O=P(OH)2CH3 → HOPO + CH3OH
Reaction order:   1
Temperature:   300 - 1500 K
Rate expression:   3.26x1013 [s-1] (T/298 K)0.73 e-439738 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is high pressure limit
Comments:   Reactions involved in organophosprous combustion chemistry were studied via ab initio molecular orbital theory calculations. Energies of the reactants, products and transition states were calculated using the CBS-Q method and transition-state-theory calculations were performed to evaluate the rate constants.

Geometries, frequencies, rotational constants, and energies are reported, along with bond dissociation energies and thermochemistry, including enthalpies, entropies, and heat capacities.

View full bibliographic record.

Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [s-1]
300 8.96E-64
400 1.53E-44
500 5.49E-33
600 2.84E-25
700 9.36E-20
800 1.30E-15
900 2.20E-12
1000 8.48E-10
1100 1.11E-7
1200 6.52E-6
1300 2.05E-4
1400 3.96E-3
1500 5.17E-2