Utilize este identificador para referenciar este registo: http://hdl.handle.net/10400.1/5378
Título: Thermochemical and theoretical study of some methyldiazines
Autor: Rio, Carolina
Ribeiro da Silva, M. A. V.
Morais, V. M. F.
Matos, M. A. R.
Palavras-chave: Methylpyrazines
Enthalpies of formation
RHF calculations
DFT calculations
Data: 1996
Editora: Springer Verlag
Resumo: 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.
Peer review: yes
URI: http://hdl.handle.net/10400.1/5378
DOI: http://dx.doi.org/10.1007/BF02275159
ISSN: 1040-0400
Versão do Editor: http://link.springer.com/article/10.1007%2FBF02275159
Aparece nas colecções:FCT2-Artigos (em revistas ou actas indexadas)

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