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Author

Kim, Kwang S.
Center for Superfunctional Materials (CSM)
Research Interests
  • Theoretical/experimental nanosciences, molecular electronics spectroscopy, energy materials

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Fulgides as Light-Driven Molecular Rotary Motors: Computational Design of a Prototype Compound

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Title
Fulgides as Light-Driven Molecular Rotary Motors: Computational Design of a Prototype Compound
Author
Filatov, MichaelPaolino, MarcoMin, Seung KyuKim, Kwang S.
Issue Date
201809
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.9, no.17, pp.4995 - 5001
Abstract
A new family of light-driven molecular rotary motors utilizing the fulgide motif is proposed and its prototype molecule is studied by quantum chemical calculations and nonadiabatic molecular dynamics simulations. The new motor performs pure unidirectional axial rotation of the rotor blade with high quantum efficiency (phi similar to 0.55-0.68) and ultrafast dynamics (< t >(s1) similar to 200-300 fs) of its successive photoisomerization steps. The photocyclization reaction typical of fulgide compounds is blocked by the design of the new motor and never occurred in the molecular dynamics simulations. The new motors can be synthesized from easily available precursors. In view of its remarkable photoisomerization ability, the new motor represents a prospective class of compounds for the use in nanosized molecular devices.
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DOI
http://dx.doi.org/10.1021/acs.jpclett.8b02268
ISSN
1948-7185
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