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

Citation data:

The journal of physical chemistry letters, ISSN: 1948-7185, Vol: 9, Issue: 17, Page: 4995-5001

Publication Year:
2018
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Repository URL:
https://pubs.acs.org/doi/10.1021/acs.jpclett.8b02268
PMID:
30111107
DOI:
10.1021/acs.jpclett.8b02268
Author(s):
Filatov, Michael; Paolino, Marco; Min, Seung Kyu; Kim, Kwang S
Publisher(s):
American Chemical Society (ACS)
Tags:
Materials Science; Chemistry
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article description
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 (ϕ ∼ 0.55-0.68) and ultrafast dynamics (⟨ t⟩ ∼ 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.