The organoiridium derivatives [Cp*IrCl2]2 (Cp* = pentamethylcyclopentadienyl) and [Cp*Ir(Bu2-NHC)Cl2] (Bu2-NHC = 1,3-di-n-butylimidazolylidene) catalyze glycerol acetalization with several ketones and aldehydes, as well as transacetalization
reaction takes place in the lowest excited singlet state. It is also to be noted that the a C-C cleavage process does not require very much higher activation barrier. The reported observation25 of the -cleavage process in cyclobutane dithione in its lowest excited singlet state is not surprising. I reveal that the calculated activation barriers for photodissociation into radicals on the lowest singlet or triplet (nrf*) surfaces obtained by the CNDO-CI procedure are approximately an order of magnitude higher than that obtained by the MINDO-CI procedure. But, both methods lead to approximately similar trend. It should be noted that ab initio calculations with geometry optimization in the lowest excited state also leads to very high activation barrier in most compounds. From the (25)
Results in Table
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