Learn More
The excited-state dynamics of the purine free base and 9-methylpurine are investigated using experimental and theoretical methods. Femtosecond broadband transient absorption experiments reveal that excitation of these purine derivatives in aqueous solution at 266 nm results primarily in ultrafast conversion of the S2(ππ*) state to the vibrationally excited(More)
Ab initio surface-hopping dynamics calculations have been performed to simulate the intramolecular excited state hydrogen transfer dynamics of ortho-nitrobenzaldehyde (o-NBA) in the gas phase from the electronic S(1) excited state. Upon UV excitation, the hydrogen is transferred from the aldehyde substituent to the nitro group, generating o-nitrosobenzoic(More)
Elucidating the photophysical mechanisms in sulfur-substituted nucleobases (thiobases) is essential for designing prospective drugs for photo- and chemotherapeutic applications. Although it has long been established that the phototherapeutic activity of thiobases is intimately linked to efficient intersystem crossing into reactive triplet states, the(More)
In a joint experimental and theoretical study, the UV/Vis absorption spectra of the three isomers (ortho, meta, para) of nitrobenzaldehyde (NBA) were analyzed. Absorption spectra are reported for NBA vapors, cyclohexane and acetonitrile solutions. All spectra are poor in vibronic structure and hardly affected in shape by the surroundings (vapor or(More)
A synergistic approach combining high-level multiconfigurational static calculations and full-dimensional ab initio surface hopping dynamics has been employed to gain insight into the photochemistry of endoperoxides. Electronic excitation of endoperoxides triggers two competing pathways, cycloreversion and O–O homolysis, that result in the generation of(More)
The electronic absorption spectrum of anthracene-9,10-endoperoxide (APO) has been investigated by means of multiconfigurational multi-state second order perturbation theory on complete active space self-consistent field wavefunctions (MS-CASPT2/CASSCF) and two single reference methods: time-dependent density functional theory (TD-DFT) and coupled cluster of(More)
  • 1