ISSN:
1572-9001
Schlagwort(e):
Methylpyrazines
;
enthalpies of formation
;
RHF calculations
;
DFT calculations
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
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.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF02275159
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