Ribeiro da Silva, Manuel A. V.; Amaral, Luisa M. P. F.; Gomes, Jose R. B. published the artcile< Comparative Computational and Experimental Study on the Thermochemistry of the Chloropyrimidines>, Related Products of 6554-61-6, the main research area is comparative computation experiment thermochem chloropyrimidine; enthalpy formation vaporization sublimation chloropyrimidine calorimetry computation.
The standard (p0 = 0.1 MPa) molar enthalpies of formation, ΔfHM0, for liquid 2,4,6-trichloropyrimidine and for crystalline 2-chloropyrimidine, 2,4- and 4,6-dichloropyrimidine, and 2,4,5,6-tetrachloropyrimidine compounds were determined at T = 298.15 K by rotating-bomb combustion calorimetry. The standard molar enthalpies of vaporization or sublimation of these compounds at T = 298.15 K were determined by Calvet microcalorimetry. The exptl. standard molar enthalpies of formation of those compounds, in the gaseous state, at T = 298.15 K, were thus obtained by combining these two sets of results. The latter values have been employed in the calibration of the computational procedure, which has been used to estimate the gas-phase enthalpies of formation for the other chloropyrimidines that were not possible to obtain in a pure form for the exptl. study. The exchange-correlation functional based on the local spin d. approximation (LSDA) seems to be a cheap choice for the estimation of enthalpies of formation for heterocycles containing nitrogen atoms; the well-known B3LYP hybrid method yields larger differences, with respect to the exptl. values, for 2,4,6-tri- and 2,4,5,6-tetrachloropyrimidines.
Journal of Physical Chemistry B published new progress about Combustion enthalpy. 6554-61-6 belongs to class pyrimidines, and the molecular formula is C4H2Cl2N2, Related Products of 6554-61-6.
Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia