versión On-line ISSN 0718-0764
MILANES, Nathaly; ENSUNCHO, Adolfo E y ROBLES, Juana. Synthesis of Dimers from Thermolysis of 1,2-Propanediol . Inf. tecnol. [online]. 2012, vol.23, n.5, pp.3-12. ISSN 0718-0764. http://dx.doi.org/10.4067/S0718-07642012000500002.
The dimers 3-oxy-(bys)-2-propanol, 2-(2-hydroxypropoxy)-propanol and 2-oxy-(bys)-propanol were obtained from the thermal decomposition reaction of 1,2-propanediol , at 573.15 K and to its vapor pressure, and using microscale reaction system. The dimers resulted to be isomers and were elucidated by gas chromatography coupled to mass spectrometry. These compounds have not been reported in literature as products polyol thermolysis. The kinetic and the mechanism were validated by computational calculations using the Density Functional Theory, DFT. The proposed mechanism occurred in a single step concerted process that passes through a four member transition cyclical state that is compatible with kinetic and thermodynamic calculations.
Palabras clave : reaction mechanism; thermolysis; dimerization; mass spectrometry; 1,2-propanediol.