A theoretical study of the electronic spectrum of cis-stilbene

Molina, Vicent; Merchán, Manuela; Roos, Björn O.

doi:10.1016/s1386-1425(98)00252-2

Cited by 67 publications

(87 citation statements)

References 42 publications

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“…In most cases the excitation energies are within Ϯ 0.2 eV of the experimental estimates (when comparison with experimental data is appropriate). Particularly connected to the present study are the investigations carried out on the trans-cis photoisomerization of retinal (18,19), stilbene (20,21), and styrene (22,23), as well as the determination of the electronic spectra of anions (24,25).…”

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confidence: 98%

On the absorbance changes in the photocycle of the photoactive yellow protein: A quantum-chemical analysis

Molina

Merchán

2001

Proc. Natl. Acad. Sci. U.S.A.

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confidence: 98%

On the absorbance changes in the photocycle of the photoactive yellow protein: A quantum-chemical analysis

Molina

Merchán

2001

Proc. Natl. Acad. Sci. U.S.A.

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“…The calculated results reproduce quantitatively the enthalpy of cis to trans isomerization, þ4.6 kcal/mol, measured in benzene solution at 298 K. 108 The quantitative agreement is in stark contrast with the very small energy difference (0.2 kcal/mol) computed by the state-specific CASPT2 method. 44 3.2. Excited State Energy Minima and S 0 /S 1 Conical Intersections.…”

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Photoisomerization of Stilbene: A Spin-Flip Density Functional Theory Approach

2011

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The photoisomerization process of 1,2-diphenylethylene (stilbene) is investigated using the spin-flip density functional theory (SFDFT), which has recently been shown to be a promising approach for locating conical intersection (CI) points (Minezawa, N.; Gordon, M. S. J. Phys. Chem. A2009, 113, 12749). The SFDFT method gives valuable insight into twisted stilbene to which the linear response time-dependent DFT approach cannot be applied. In contrast to the previous SFDFT study of ethylene, a distinct twisted minimum is found for stilbene. The optimized structure has a sizable pyramidalization angle and strong ionic character, indicating that a purely twisted geometry is not a true minimum. In addition, the SFDFT approach can successfully locate two CI points: the twisted-pyramidalized CI that is similar to the ethylene counterpart and another CI that possibly lies on the cyclization pathway of cis-stilbene. The mechanisms of the cis-trans isomerization reaction are discussed on the basis of the two-dimensional potential energy surface along the twisting and pyramidalization angles. Disciplines Chemistry CommentsReprinted (adapted) with permission from

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“…Der Deutung von Lit. [9][10][11] folgend resultiert sie aus der vermiedenen Kreuzung mit einem zweiten Zustand derselben Symmetrie (B 2 ). In der Gasphase beträgt die Lebensdauer für trans* je nach Überschussenergie 10 bis > 100 ps [12] und für cis* 300 fs.…”

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“…Deshalb setzen wir die 2A-Fläche (gestrichelt) in Abbildung 1 bei niedrigeren Energien an als in Lit. [9] berechnet. Der alternative CI-Typ bei einem ionischen S 1 -Minimum (p*), wie etwa dem 1B-Zustand, ist hauptsächlich mit der Pyramidalisierung (Umhybridisierung) eines C-Atoms der Doppelbindung und einer beginnenden H-Wanderung verbunden [18] -das ist wohl der bei 2 eingeschlagene Weg.…”

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