Theoretical study of the nitroalkane thermolysis. 1. Computation of the formation enthalpy of the nitroalkanes, their isomers and radical products

The Journal of Physical Chemistry. a
Vitaly G Kiselev, Nina P Gritsan

Abstract

The gas phase enthalpies of formation of mono-, di-, tri-, tetranitromethane and nitroethane, as well as of their nitrite and aci-form isomers were calculated using different multilevel (G2, G3, G2M(CC5)) and density functional theory (DFT)-based (B3LYP, MPW1B95 and MPWB1K) techniques. The enthalpies of the C-N bond dissociation and isomerization of these nitroalkanes were also calculated. The calculated values of the formation and reaction enthalpies were compared with the experimental data when these data were available. It was found that only the G3 procedure gave accurate (within 1 kcal/mol) results for the formation enthalpy of nitroalkanes, their isomers, and radical products. The G3 procedure and two new hybrid meta DFT methods proposed by Truhlar's group (Zhao, Y.; Truhlar, D. J. Phys. Chem. A 2004, 108, 6908) showed good results for the reaction enthalpies of the nitromethane isomerization and the C-N bond dissociation. Our calculation results were used to analyze thermodynamics of the dissociation and isomerization reactions of the poly nitro-substituted methanes.

References

Jul 23, 2004·The Journal of Chemical Physics·A Daniel BoeseJurgen Gauss
Jan 6, 2006·The Journal of Chemical Physics·Larry A CurtissKrishnan Raghavachari
Mar 9, 2007·The Journal of Chemical Physics·Larry A CurtissKrishnan Raghavachari

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Citations

Dec 15, 2010·Journal of Hazardous Materials·Kameron R JorgensenAngela K Wilson
Aug 21, 2014·The Journal of Physical Chemistry. a·Vitaly G Kiselev, Nina P Gritsan
Dec 17, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Alexander A LarinNikita V Muravyev
Mar 28, 2009·The Journal of Physical Chemistry. a·Vitaly G Kiselev, Nina P Gritsan
Sep 18, 2009·The Journal of Physical Chemistry. a·Vitaly G Kiselev, Nina P Gritsan
Feb 17, 2011·The Journal of Physical Chemistry. a·Vitaly G KiselevNina P Gritsan
Oct 22, 2019·The Journal of Physical Chemistry. a·Vitaly G Kiselev, C Franklin Goldsmith

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