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Thermochemical and theoretical study of some methyldiazines

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Abstract

The standard (p 0 = 0.1 MPa) molar enthalpies of formation for the liquid 2,3-dimethylpyrazine and trimethylpyrazine and the crystalline 2,3-dimethylquinoxaline and tetramethylpyrazine were derived from the standard molar enthalpies of combustion, in oxygen, atT=298.15 K, measured by static-bomb combustion calorimetry. The standard molar enthalpies of vaporization or of sublimation for the same compounds were determined by Calvet microcalorimetry. Ab initio full geometry optimization at the 3-21G and 6-31G* levels were also performed for all the methylpyrazine isomers. MP2/RHF/3-21G//3-21G and DFT energies were also calculated for all the methylpyrazine isomers, thus allowing us to estimate their isodesmic resonance energies.

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Authors and Affiliations

  1. Institute de Ciências Biomãdicas Abel Salazar, P-4050, Porto, Portugal

    V. M. F. Morais

  2. Centro de InvestigaÇÃo em Química, Departamento de Química, Faculdade de Ciências, Universidade do Porto, P-4050, Porto, Portugal

    M. A. V. Ribeiro da Silva, M. A. R. Matos, C. M. A. Rio & C. M. G. S. Piedade

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  1. M. A. V. Ribeiro da Silva
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  2. V. M. F. Morais
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  3. M. A. R. Matos
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  4. C. M. A. Rio
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  5. C. M. G. S. Piedade
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Ribeiro da Silva, M.A.V., Morais, V.M.F., Matos, M.A.R. et al. Thermochemical and theoretical study of some methyldiazines. Struct Chem 7, 329–336 (1996). https://doi.org/10.1007/BF02275159

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  • DOI: https://doi.org/10.1007/BF02275159

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