Experimental and computational investigation of the thermochemistry of the six isomers of dichloroaniline.
The standard (p(o) = 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 CO(2)(g), N(2)(g) and HCl.600H(2)O(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.
Ribeiro da Silva
Manuel A V
MA
Centro de Investigação em Química, Departamento de Química, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre, 687, P-4169-007, Porto, Portugal. risilva@fc.up.pt
Amaral
Luísa M P F
LM
Gomes
José R B
JR
D000814:Aniline Compounds / Q000737:chemistry*; D003198:Computer Simulation; D005740:Gases / Q000737:chemistry; D007536:Isomerism; D015394:Molecular Structure; D011522:Protons; D013816:Thermodynamics
D000814:Aniline Compounds; D005740:Gases; D011522:Protons