Experimental and computational study on the thermochemistry of the isomers of iodoaniline and diiodoaniline

The gas-phase standard molar enthalpies of formation of the three monoiodoanilines were derived from the enthalpies of combustion in the condensed phases, measured by rotating-bomb calorimetry and their enthalpies of sublimation/vaporization obtained by Calvet microcalorimetry at T = 298.15 K. The standard enthalpies of formation for these compounds and for the diiodoaniline isomers were determined by DFT calculations. The theoretical calculations were performed with the B3LYP/6-31G(d):SBKJ-VDZ and B3LYP/6-311G(2d, 2p):SBKJ-VDZ approaches. Estimated values are in excellent agreement with the reported experimental numbers derived in the present Letter.