Experimental and computer modelling study of the photochemical reaction of tert-butylguaiacylcarbinol sensitized by p-Methoxypropiophenone (cas 121-97-1) in oxygen-free dimethoxyethane

Add time:09/04/2019    Source:sciencedirect.com

The photochemical reaction of tert-butylguaiacylcarbinol sensitized by p-methoxypropiophenone in an oxygen-free solution was studied experimentally and by computer modelling. The simulation of the reactions of these lignin model compounds was done in two steps. In the first step the reaction of the sensitizer was followed using a reaction set consisting of 15 reactions. With this set the reaction could be followed for 5 h with good agreement with the experimental results. In the second step the simulation of the photochemical reaction of the phenol in the presence of sensitizer was attempted, using a reaction set consisting of 33 reactions. For the phenol good agreement with experiment was obtained for reaction times of up to 5 h. However, the reaction of the sensitizer could be modelled with reasonable agreement with the experiment for only up to 2 h. For longer reaction times an increasing deviation between the experimental and the calculated reaction rates was observed with the present set. The reason for the discrepancy is discussed.

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