2017/07/27 by Morgane Vacher, Pooria Farahani, Alessio Valentini +4 · 1 voice · 2 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · Neuroscience · #Mass Spectrometry Techniques and Applications #Photoreceptor and optogenetics research #bioluminescence and chemiluminescence research
paper · doi:10.1021/acs.jpclett.7b01668
openalex publication_date 2017/07/27 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01
Chemiluminescence is the emission of light as a result of a nonadiabatic chemical reaction. The present work is concerned with understanding the yield of chemiluminescence, in particular how it dramatically increases upon methylation of 1,2-dioxetane. Both ground-state and nonadiabatic dynamics (including singlet excited states) of the decomposition reaction of various methyl-substituted dioxetanes have been simulated. Methyl-substitution leads to a significant increase in the dissociation time scale. The rotation around the O-C-C-O dihedral angle is slowed; thus, the molecular system stays longer in the "entropic trap" region. A simple kinetic model is proposed to explain how this leads to a higher chemiluminescence yield. These results have important implications for the design of efficient chemiluminescent systems in medical, environmental, and industrial applications.