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Quantum chemical design of rotary molecular motors
Author(s) -
Oruganti Baswanth,
Wang Jun,
Durbeej Bo
Publication year - 2018
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25405
Subject(s) - isomerization , molecular motor , steric effects , rotation around a fixed axis , adiabatic process , stereocenter , quantum , computer science , quantum chemical , nanotechnology , computational chemistry , chemistry , physics , materials science , classical mechanics , molecule , quantum mechanics , stereochemistry , organic chemistry , enantioselective synthesis , catalysis
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.