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April 3, 2026The Journal of Chemical Physics0 citations

Chirality and Photoisomerization Pathways in 4,4'-Azopyridine

Excited-state-dependent chiral pathways in the photoisomerization of cis -4,4′-azopyridine

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Authors

AGAihua GaoMWMeishan Wang Meishan WangYLYe Liu

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Overview

Simulations reveal excited-state-dependent chiral pathways in azopyridine, suggesting new design strategies for materials.

Key Points

  • The research aims to explore the photochemical reaction mechanisms and chiral preferences in 4,4'-azopyridine under different excitations.
  • Performed surface-hopping simulations at the SA3-CASSCF(6,6)/6-31G level.
  • Investigated excited-state dynamics of P- and M-helical cis isomers.
  • Assessed quantum yields and lifetimes of trans isomers compared with cis-azobenzene.
  • Both S1 and S2 excitations drive photoisomerization along the N-N torsional path.
  • Cis conformers maintain a pure chiral decay pathway under S1 excitation.
  • S2 excitation utilizes a helicity-mixed channel with a ratio of 92% to 8%.

Cite This Study

Gao et al. (2026) studied this question.

synapsesocial.com/papers/69cf5ebd5a333a821460d4c4https://doi.org/10.1063/5.0313670
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