Effect of substituents and protonation on photolysis of the 2,5-diphenyl-oxazole molecule
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Based on quantum chemical calculations, we consider the effect of substitution by groups with different donor-acceptor properties and protonation on the probability of opening of the oxazole ring of the 2,5-diphenyloxazole molecule (PPO). We show the determining role of the hydrogen-containing medium in this photoconversion. We have established that a substituent introduced into the para position of the 5-phenyl radical, depending on its donor-acceptor properties, can either enhance the efficiency of photolysis (donor substituent) or weaken it (acceptor substituent). We have found the photodissociative states and have determined their multiplicity for the considered substituted PPOs.
KeywordsProtonated Form Bond Dissociation Energy Intramolecular Proton Transfer Acceptor Substituent Donor Substituent
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