Theoretical study on the torsional direction of simple ethylenoids after electronic relaxation at the conical intersection in the cis–trans photoisomerization

Amatatsu, Yoshiaki

doi:10.1016/j.cplett.2015.04.060

Cited by 4 publications

(1 citation statement)

References 21 publications

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“…The energy of (S 1 /S 0 ) twist relative to that of (S 1 ) twist ‑min is also relatively large, ∼9 kcal/mol. Such a significant difference in geometry and energy between the minimum and MECI was not reported for other molecules such as ethylene, stylene, stilbene, and stiff-stilbene, ,,,− and it is expected that the lifetime of the S 1 molecule in the twist region of dmSB should be longer than that of SB. This finding is consistent with the longer lifetime of the P* state of dmSB. , It is interesting to note that (S 1 ) twist ‑min has a large dipole moment (9.07 D), which is also consistent with the experimental suggestion …”

Section: Resultsmentioning

confidence: 86%

Ab Initio Molecular Dynamics Study of the Photoreaction of 1,1′-Dimethylstilbene upon S₀ → S₁ Excitation

et al. 2016

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Ab initio molecular dynamics (AIMD) simulations were carried out for ππ*-excited 1,1'-dimethylstilbene (dmSB) at the spin-flip time-dependent density functional theory (SF-TDDFT) level with the T-index technique, to get insights into the substitution effects on the photoisomerization dynamics of stilbene (SB). It is found that the reaction path from the Franck-Condon structure of cis-dmSB is oriented toward the 4,4-dihydrophenanthrene (DHP) side from the beginning, which is in contrast to the case of SB where the pathway is oriented toward the twist side in the initial stage. The optimized geometries of minima and the minimum-energy conical intersection (MECI) suggested that molecules in the DHP region could easily decay to the ground state. On the other hand, S/S-MECI and S-minimum in the twist region have a relatively different geometry from each other, which is consistent with the experimental observation of the long lifetime of the perpendicular structure. AIMD simulations showed that more trajectories enter the well of the DHP side than the well of the twist side and that all of the trajectories going to the DHP side reached the S/S-CI region within ∼0.2 ps on average, while very few trajectories reached S/S-CI even after 1 ps in the twist region. Decrease in the S population in the cis and twist regions qualitatively reproduced the temporal profiles of the transient absorption bands of dmSB observed in the visible and ultraviolet regions, respectively.

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Section: Resultsmentioning

confidence: 86%

Ab Initio Molecular Dynamics Study of the Photoreaction of 1,1′-Dimethylstilbene upon S₀ → S₁ Excitation

et al. 2016

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Ab Initio Molecular Dynamics Study on Photoisomerization Reactions: Applications to Azobenzene and Stilbene

Taketsugu

Harabuchi

2017

Frontiers of Quantum Chemistry

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A comparison of methods for theoretical photochemistry: Applications, successes and challenges

Hill

Coote

2019

Annual Reports in Computational Chemistry

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Theoretical study on the torsional direction of simple ethylenoids after electronic relaxation at the conical intersection in the cis–trans photoisomerization

Cited by 4 publications

References 21 publications

Ab Initio Molecular Dynamics Study of the Photoreaction of 1,1′-Dimethylstilbene upon S₀ → S₁ Excitation

Ab Initio Molecular Dynamics Study of the Photoreaction of 1,1′-Dimethylstilbene upon S₀ → S₁ Excitation

Ab Initio Molecular Dynamics Study on Photoisomerization Reactions: Applications to Azobenzene and Stilbene

A comparison of methods for theoretical photochemistry: Applications, successes and challenges

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Theoretical study on the torsional direction of simple ethylenoids after electronic relaxation at the conical intersection in the cis–trans photoisomerization

Cited by 4 publications

References 21 publications

Ab Initio Molecular Dynamics Study of the Photoreaction of 1,1′-Dimethylstilbene upon S0 → S1 Excitation

Ab Initio Molecular Dynamics Study of the Photoreaction of 1,1′-Dimethylstilbene upon S0 → S1 Excitation

Ab Initio Molecular Dynamics Study on Photoisomerization Reactions: Applications to Azobenzene and Stilbene

A comparison of methods for theoretical photochemistry: Applications, successes and challenges

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Product

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Ab Initio Molecular Dynamics Study of the Photoreaction of 1,1′-Dimethylstilbene upon S₀ → S₁ Excitation

Ab Initio Molecular Dynamics Study of the Photoreaction of 1,1′-Dimethylstilbene upon S₀ → S₁ Excitation