Theoretical Analysis of the Effect Provoked by Bromine-Addition on the Thermolysis and Chemiexcitation of a Model Dioxetanone

摘要: Chemi-/bioluminescence are phenomena in which chemical energy is converted into electronically excited singlet states, decay with light emission. Given this feature, along high quantum yields and other beneficial characteristics, these systems have gained numerous applications bioanalysis, biomedicine, the pharmaceutical field. Singlet chemiexcitation made possible by formation of cyclic peroxides (as dioxetanones) as thermolysis provides a route for ground state reaction to produce states. However, such can also lead triplet While states not desired typical chemi-/bioluminescence, efficient production open door use sensitizers photocatalysis triplet-triplet annihilation, among fields. Thus, goal study assess effect heavy atom addition on model dioxetanone. Monobromination does affect but improve efficiency intersystem crossing, depending position monobromination. Addition bromine atoms product has little its properties, except electron affinity, monobromination increase between 3.1 8.8 kcal mol−1.