1 research outputs found
Evolution of the Excitonic State of DNA Stacked Thymines: Intrabase ΟΟ* β S<sub>0</sub> Decay Paths Account for Ultrafast (Subpicosecond) and Longer (>100 ps) Deactivations
Monomer-like
ring puckering decay paths for two stacked quantum
mechanical thymines inside a solvated DNA duplex described at the
molecular mechanics level are mapped using a hybrid CASPT2//CASSCF/MM
protocol that accounts for steric, electronic and electrostatic interactions
within the nucleobases native environment. Asymmetric stacking between
nucleobases open ups different intrabase ΟΟ* decay paths
accounting for distinctive excited state lifetimes, spanning the subps
to subns time window