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 ππ* decay paths accounting for distinctive excited state lifetimes, spanning the subps to subns time window.
irene conti , marco garavelli (2018). Evolution of the Excitonic State of DNA Stacked Thymines: Intrabase ππ∗→S0. Decay Paths Account for Ultrafast (Subpicosecond) and Longer (>100 ps) Deactivations. THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9(9), 2373-2379 [10.1021/acs.jpclett.8b00698].
Evolution of the Excitonic State of DNA Stacked Thymines: Intrabase ππ∗→S0. Decay Paths Account for Ultrafast (Subpicosecond) and Longer (>100 ps) Deactivations
irene conti
;marco garavelli
2018
Abstract
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 ππ* decay paths accounting for distinctive excited state lifetimes, spanning the subps to subns time window.File | Dimensione | Formato | |
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TT_jpcl_revised.pdf
Open Access dal 20/04/2019
Descrizione: post refereeing revised manuscipt
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SuppInfo_revised.pdf
Open Access dal 20/04/2019
Descrizione: supporting information for post refereeing revised manuscipt
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