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Table · dataset · 2026

Photophysics of AngelicinThe Simplest Angular Furocoumarin

Listed in DMU Figshare and UCL Research Data Repository — shown once because both records carry DOI 10.1021/acs.jpcb.6c04098.s001

Angelicin (ANG) is the simplest angular furocoumarin.

Description

It undergoes photoinduced DNA monoadduct formation and does not form interstrand cross-links, resulting in photobiological behavior distinct from that of its linear analogues (psoralens). Here, the photophysics of ANG in the absence of DNA was investigated by steady-state and time-resolved spectroscopy.

The nature of the solvent (water, acetonitrile, tetrahydrofuran, toluene, and cyclohexane) strongly affects the excited-state behavior. In water, the first excited singlet state S<sub>1</sub> has a lifetime of ∼1 ns. Its decay is accompanied by the population of the triplet state.

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In contrast, in all aprotic solvents, the excited singlet state persists only for a few picoseconds and relaxes to the ground state without detectable triplet formation. Quantum mechanical/molecular mechanical (QM/MM) computations were used to explicitly account for solvation effects. Electronic excitation energies were obtained using a combination of density functional theory and multireference configuration interaction (DFT/MRCI) calculations, revealing that all relevant excited states are of ππ* character.

Thus, the solvent effects are not due to energetic upshifts of nπ* states in protic solvents. The rapid S<sub>1</sub> decay in aprotic solvents is tentatively ascribed to a transient opening of the α-pyrone ring.

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Where it is published

Catalogue records · 1

Topics

From keywords
Astronomy & Astrophysics · Astronomy & Astrophysics · Cancer · Cancer · Chemistry · Chemistry · Density functional theory · Density functional theory · Earth & Environmental Science · Earth & Environmental Science · Ecology · Ecology · Energy · Energy · Engineering · Engineering · Life Sciences · Life Sciences · Medicine & Health · Medicine & Health · Physics · Physics · Psychology & Behavioral Science · Psychology & Behavioral Science · Social Science · Social Science · Sociology · Sociology
Provenance · 2 source records, 33 field assertions
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UCL Research Data Repositoryoai:figshare.com:article/3342834013 d agoJSON v1
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