Rediscovering the Wheel. Thermochemical Analysis of Energetics of the Aromatic Diazines

Verevkin Sp; Emel'yanenko Vn; Notario R; Roux Mv; Chickos Js; Liebman Jf; James Chickos

doi:10.1021/jz301524c

Rediscovering the Wheel. Thermochemical Analysis of Energetics of the Aromatic Diazines

Verevkin Sp, Emel'yanenko Vn, Notario R, Roux Mv, Chickos Js, Liebman Jf, James Chickos

University of Missouri-St. Louis

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

Abstract

Thermochemical properties of pyrimidine, pyrazine, and pyridazine have been measured and re-evaluated to provide benchmark quality results. A new internally consistent data set of Δf Hm°(g) has been obtained from combustion calorimetry and vapor pressure measurements. The gas and condensed phase enthalpies of formation of the parent diazines have been re-evaluated, and the results were compared to current theoretical calculations using the highly accurate first-principles methods: G3, G4, CBSAPNO, W1(RO). Simple “corrected atomization procedures” to derive theoretical Δf Hm°(g) directly from the enthalpies H298 have been tested and recommended as an alternative to using the bond separation and isodesmic reaction models for organic cyclic and heterocyclic compounds containing one to three nitrogen atoms.

Original language	American English
Journal	Journal of Physical Chemistry Letters
Volume	3
DOIs	https://doi.org/10.1021/jz301524c
State	Published - Dec 6 2012

Disciplines

Inorganic Chemistry

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abstract = " Thermochemical properties of pyrimidine, pyrazine, and pyridazine have been measured and re-evaluated to provide benchmark quality results. A new internally consistent data set of Δf Hm°(g) has been obtained from combustion calorimetry and vapor pressure measurements. The gas and condensed phase enthalpies of formation of the parent diazines have been re-evaluated, and the results were compared to current theoretical calculations using the highly accurate first-principles methods: G3, G4, CBSAPNO, W1(RO). Simple “corrected atomization procedures” to derive theoretical Δf Hm°(g) directly from the enthalpies H298 have been tested and recommended as an alternative to using the bond separation and isodesmic reaction models for organic cyclic and heterocyclic compounds containing one to three nitrogen atoms. ",

author = "Verevkin Sp and Emel'yanenko Vn and Notario R and Roux Mv and Chickos Js and Liebman Jf and James Chickos",

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doi = "10.1021/jz301524c",

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T1 - Rediscovering the Wheel. Thermochemical Analysis of Energetics of the Aromatic Diazines

AU - Sp, Verevkin

AU - Vn, Emel'yanenko

AU - R, Notario

AU - Mv, Roux

AU - Js, Chickos

AU - Jf, Liebman

AU - Chickos, James

PY - 2012/12/6

Y1 - 2012/12/6

N2 - Thermochemical properties of pyrimidine, pyrazine, and pyridazine have been measured and re-evaluated to provide benchmark quality results. A new internally consistent data set of Δf Hm°(g) has been obtained from combustion calorimetry and vapor pressure measurements. The gas and condensed phase enthalpies of formation of the parent diazines have been re-evaluated, and the results were compared to current theoretical calculations using the highly accurate first-principles methods: G3, G4, CBSAPNO, W1(RO). Simple “corrected atomization procedures” to derive theoretical Δf Hm°(g) directly from the enthalpies H298 have been tested and recommended as an alternative to using the bond separation and isodesmic reaction models for organic cyclic and heterocyclic compounds containing one to three nitrogen atoms.

AB - Thermochemical properties of pyrimidine, pyrazine, and pyridazine have been measured and re-evaluated to provide benchmark quality results. A new internally consistent data set of Δf Hm°(g) has been obtained from combustion calorimetry and vapor pressure measurements. The gas and condensed phase enthalpies of formation of the parent diazines have been re-evaluated, and the results were compared to current theoretical calculations using the highly accurate first-principles methods: G3, G4, CBSAPNO, W1(RO). Simple “corrected atomization procedures” to derive theoretical Δf Hm°(g) directly from the enthalpies H298 have been tested and recommended as an alternative to using the bond separation and isodesmic reaction models for organic cyclic and heterocyclic compounds containing one to three nitrogen atoms.

UR - http://www.umsl.edu/~chickosj/JSCPUBS/JPhysChemLett%202012%203454.pdf

U2 - 10.1021/jz301524c

DO - 10.1021/jz301524c

M3 - Article

VL - 3

JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

ER -

Rediscovering the Wheel. Thermochemical Analysis of Energetics of the Aromatic Diazines

Abstract

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