Experimental and Computational Investigation of the Thermochemistry of the Six Isomers of Dichloroaniline
2006; American Chemical Society; Volume: 110; Issue: 29 Linguagem: Inglês
10.1021/jp062438c
ISSN1520-5215
AutoresManuel A. V. Ribeiro da Silva, Luı́sa M.P.F. Amaral, José R. B. Gomes,
Tópico(s)Free Radicals and Antioxidants
ResumoThe standard (po = 0.1 MPa) molar enthalpies of formation of 2,3-, 2,4-, 2,5-, 2,6-, 3,4- and 3,5-dichloroanilines were derived from the standard molar energies of combustion, in oxygen, to yield CO2(g), N2(g) and HCl·600H2O(l), at T = 298.15 K, measured by rotating bomb combustion calorimetry. The Calvet high-temperature vacuum sublimation technique was used to measure the enthalpies of sublimation of the six isomers. These two thermodynamic parameters yielded the standard molar enthalpies of formation of the six isomers of dichloroaniline, in the gaseous phase, at T = 298.15 K. The gas-phase enthalpies of formation were also estimated by G3MP2B3 calculations, which were further extended to the computation of gas-phase acidities, proton affinities, and ionization enthalpies.
Referência(s)