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• W2073503287 endingPage "2133" @default.
• W2073503287 startingPage "2133" @default.
• W2073503287 abstract "Excited state potential energy hypersurfaces of 7H-furo[3,2-g][1]benzopyran-7-one (psoralen) have been explored employing (time-dependent) Kohn–Sham density functional theory. At selected points, we have determined electronic excitation energies and electric dipole (transition) moments utilizing a combined density functional/multireference configuration interaction method. Spin–orbit coupling has been taken into account employing an efficient, non-empirical spin–orbit mean-field Hamiltonian. Franck–Condon factors have been computed for vibrational modes with large displacements in the respective Dushinsky transformations. The simulated band spectra closely resemble experimental band shapes and thus validate the theoretically determined nuclear structures at the S0, S1, and T1 minima. In the S1 (πHOMO → π*LUMO) state, the lactone bond of the pyrone ring is significantly elongated. From excited vibrational levels of the S1 state a conical intersection between a (π → σ*) excited state and the electronic ground state may be energetically accessible. Fast non-radiative decay via this relaxation pathway could explain the low fluorescence quantum yield of psoralen. The T1 (πHOMO−1 → π*LUMO) exhibits a diradicaloid electronic structure with a broken C5–C6 double bond in the pyrone ring. A variational multireference spin–orbit configuration interaction procedure yields a phosphorescence lifetime of 3 s, in excellent agreement with experimental estimates." @default.
• W2073503287 created "2016-06-24" @default.
• W2073503287 creator A5034344516 @default.
• W2073503287 creator A5037280717 @default.
• W2073503287 date "2006-01-01" @default.
• W2073503287 modified "2023-09-30" @default.
• W2073503287 title "Vibronic absorption, fluorescence, and phosphorescence spectra of psoralen: a quantum chemical investigation" @default.
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• W2073503287 doi "https://doi.org/10.1039/b518436c" @default.
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