Sökning: onr:"swepub:oai:DiVA.org:liu-139035" >
Quantum chemical de...
Quantum chemical design of rotary molecular motors
-
- Oruganti, Baswanth (författare)
- Linköpings universitet,Teoretisk kemi,Tekniska fakulteten
-
- Wang, Jun (författare)
- Linköpings universitet,Teoretisk kemi,Tekniska fakulteten
-
- Durbeej, Bo (författare)
- Linköpings universitet,Teoretisk kemi,Tekniska fakulteten
-
(creator_code:org_t)
- 2017-05-12
- 2018
- Engelska.
-
Ingår i: International Journal of Quantum Chemistry. - : John Wiley & Sons. - 0020-7608 .- 1097-461X. ; 118:1
- Relaterad länk:
-
https://onlinelibrar...
-
visa fler...
-
https://urn.kb.se/re...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- Chirality
- Molecular motors
- Non-adiabatic molecular dynamics
- Photoisomerization
- Steric interactions
Publikations- och innehållstyp
- ref (ämneskategori)
- for (ämneskategori)
Hitta via bibliotek
Till lärosätets databas