Photodissociation of Hydrogen Peroxide Solution Singlet or Triplet Precursor

Photodissociation of Hydrogen Peroxide Solution Singlet or Triplet Precursor  

The complete reaction scheme is shown in Fig. 5.1 for the photolytic dissociation, highlighting how the initial spin state of the hydroxyl radical is trapped in the 2-propanolyl radicals. Hydrogen abstraction of the 2-propanol mainly occurs at the a-position, however, the reaction is non-selective and multiple secondary radicals are produced [8] with the yields of the products indicated in Fig. 5.2. 

Agarwal, Simulation Studies of Recombination Kinetics and Spin Dynamics in Radiation Chemistry, Springer Theses, DOI 10.1007/978-3-319-06272-3 5, Springer International Publishing Switzerland 2014 

On conducting the experiment at 241K, the authors report seeing some weak EPR lines because of the formation of CH2CH(OH)CH3. For the purpose of this study, it is assumed that scavenging always produces the main product (CH3)2C OH and all by-products are ignored. Scavenging by the 2-propanol is nearly diffusion controlled with the rate constant at room temperature found to be 2 x 10 s in aqueous 

Through computational modelling of the geminate recombination of the OH radicals, their scavenging by 2-propanol and the subsequent behaviour of the 2-propanolyl radicals, this work aims to  

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