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1 2007

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Gas-phase Enthalpies of Formation of Tri-, Tetra and Pentachloroanilines: Combined DFT and Experimental Study

Ribeiro da Silva M., Amaral L., Gomes J.

Polish Journal of Chemistry

2007

Vol. 81, nr 5-6

865-873

The gas-phase standard molar enthalpy of formation, at T = 298.15 K, of the 2,3,5,6-tetrachloroaniline was derived as –(10.6 š 3.2) kJźmol–1 from the enthalpies of combustion of the crystalline solid, measured by rotating-bomb combustion calorimetry, and its enthalpy of sublimation obtained by Calvet microcalorimetry. The standard molar enthalpies of formation of all the isomers of the trichloro-, tetrachloro- and pentachloroaniline were calculated by computational thermochemistry based on a Density Functional Theory approach. The calculated values show a good agreement with the experimental results available for some of those isomers.