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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.
2018 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 118, no 1, article id e25405Article, review/survey (Refereed) Published
Abstract [en]

This tutorial review describes how recent quantum chemical calculations and non‐adiabatic molecular dynamics simulations have provided valuable guidelines and insights for the design of more powerful synthetic rotary molecular motors. Following a brief overview of the various types of rotary motors synthesized to date, we present computationally identified steric and electronic approaches to significantly reduce the free‐energy barriers of the critical thermal isomerization steps of chiral overcrowded alkenes, a main class of motors whose potential for many different kinds of applications is well documented. Furthermore, we describe how computational research in this field has provided new motor designs that differ from overcrowded alkenes by either (1) completing a full 360° rotation through fewer steps, (2) exhibiting more efficient photochemical steps, or (3) requiring fewer chiral features for their function, including a design that even in the absence of a stereocenter achieves unidirectional rotary motion from two Z/E photoisomerizations alone.

Place, publisher, year, edition, pages
John Wiley & Sons, 2018. Vol. 118, no 1, article id e25405
Keywords [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.25405ISI: 000419994100008Scopus ID: 2-s2.0-85018866175OAI: oai:DiVA.org:liu-139035DiVA, id: 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: 2018-05-18Bibliographically approved

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