Abstract
The focus of this chapter is a study that uses UED to probe the atomic motions that take place during the ‘photocyclization’ or photoinduced ring-closing reaction of the molecule 1,2-bis(2,4-dimethyl-5-phenyl-3-thienyl)perfluorocyclopentene, herein abbreviated to PFC.
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Notes
- 1.
An aryl is any molecular substituent derived from an aromatic ring, e.g. phenyl (C6H5–) is the aryl of benzene (C6H6).
- 2.
The prefixes cis and trans denote the side on which a pair of functional groups is relative to a carbon chain: cis = same side; trans = opposite sides.
- 3.
In benzene.
- 4.
Absorption of PFC in n-hexane: λ max = 268 nm (OR) and 562 nm (CR), 𝜖 = 2.84 × 104 M−1 cm−1 (OR) and 1.09 × 104 M−1 cm−1 (CR) [244].
- 5.
The plane wave cut-off is set at 400 eV; the electronic Brillouin zone is sampled at the \((0 \frac {1}{4} 0)\) k-point only; the default ultrasoft pseudopotentials in CASTEP are used; energies and forces are corrected for dispersion interactions as in Ref. [190].
- 6.
An active space consisting of 10 canonical π- and π ∗-type orbitals is used.
- 7.
As measured by the distance between the methyl groups ortho to the reactive carbon atoms.
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Liu, L.C. (2020). Photocyclization Dynamics of Diarylethene. In: Chemistry in Action: Making Molecular Movies with Ultrafast Electron Diffraction and Data Science. Springer Theses. Springer, Cham. https://doi.org/10.1007/978-3-030-54851-3_4
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