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Quantum chemical design of rotary molecular motors
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
2017 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461XArticle, review/survey (Refereed) In press
Abstract [en]

This tutorial review describes how recent quantum chemical calculations and non-adiabatic moleculardynamics simulations have provided valuable guidelines and insights for the design of morepowerful synthetic rotary molecular motors. Following a brief overview of the various types ofrotary motors synthesized to date, we present computationally identified steric and electronicapproaches to significantly reduce the free-energy barriers of the critical thermal isomerizationsteps of chiral overcrowded alkenes, a main class of motors whose potential for many differentkinds of applications is well documented. Furthermore, we describe how computational researchin this field has provided new motor designs that differ from overcrowded alkenes by either (1)completing a full 3608 rotation through fewer steps, (2) exhibiting more efficient photochemicalsteps, or (3) requiring fewer chiral features for their function, including a design that even in theabsence of a stereocenter achieves unidirectional rotary motion from two Z/E photoisomerizationsalone.

Place, publisher, year, edition, pages
John Wiley & Sons, 2017.
Keyword [en]
Chirality, Molecular motors, Non-adiabatic molecular dynamics, Photoisomerization, Steric interactions
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:liu:diva-139035DOI: 10.1002/qua.25405OAI: oai:DiVA.org:liu-139035DiVA: diva2:1117170
Note

Funding agencies:Swedish Research Council, Grant number:621-2011-4353; Olle Engkvist Foundation,Grant number: 2014/734; Carl TryggerFoundation, Grant number: CTS 15:134

Available from: 2017-06-28 Created: 2017-06-28 Last updated: 2017-06-28

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Citation style
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