versión On-line ISSN 0718-0764
ENSUNCHO, Adolfo E; MILANES, Nathaly y ROBLES, Juana R. Experimental and Theoretical Study of the Thermolysis Kinetics of 2,5-Hexanediol . Inf. tecnol. [online]. 2011, vol.22, n.6, pp. 87-94. ISSN 0718-0764. http://dx.doi.org/10.4067/S0718-07642011000600009.
The kinetics of thermal decomposition reaction of 2,5-hexanediol was studied by gas chromatography coupled to mass spectrometry under conditions of pseudo-first order. The reactant 2,5-hexanediol was subjected to thermolysis at five temperatures (523,15, 528,15, 533,15, 538,15 y 543,15 K) and at its vapor pressure, obtaining as product 2,5-dimethylfuran. The thermal decomposition was found to be unimolecular, homogeneous and of first order with rate constants (k) of the order of 10-4 s-1 . The proposed reaction mechanism was corroborated by a computational study at Hartree-Fock and Density Functional Theory levels. The mechanism proceeds through a concerted cyclic transition state. The rate constants predicted at the B3LYP/6-31G(d,p) level were in good agreement with the experimental values.
Palabras clave : kinetic; reaction mechanism; thermolysis; computational chemistry; hexanediol.