Molecular rotors with designed polar rotating groups possess mechanics-controllable wide-range rotational speed

Abstract Molecular rotors with controllable functions are promising for molecular machines and electronic devices. Especially, fast rotation in molecular rotor enables switchable molecular conformations and charge transport states for electronic applications. However, the key to molecular rotor-base...

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Autores principales:	Jian Shao, Wenpeng Zhu, Xiaoyue Zhang, Yue Zheng
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/a50e420bcaad4881bf7c3cafa8a87d67
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spelling	oai:doaj.org-article:a50e420bcaad4881bf7c3cafa8a87d672021-12-02T16:19:59ZMolecular rotors with designed polar rotating groups possess mechanics-controllable wide-range rotational speed10.1038/s41524-020-00457-62057-3960https://doaj.org/article/a50e420bcaad4881bf7c3cafa8a87d672020-12-01T00:00:00Zhttps://doi.org/10.1038/s41524-020-00457-6https://doaj.org/toc/2057-3960Abstract Molecular rotors with controllable functions are promising for molecular machines and electronic devices. Especially, fast rotation in molecular rotor enables switchable molecular conformations and charge transport states for electronic applications. However, the key to molecular rotor-based electronic devices comes down to a trade-off between fast rotational speed and thermal stability. Fast rotation in molecular rotor requires a small energy barrier height, which disables its controllability under thermal excitation at room temperature. To overcome this trade-off dilemma, we design molecular rotors with co-axial polar rotating groups to achieve wide-range mechanically controllable rotational speed. The interplay between polar rotating groups and directional mechanical load enables a “stop-go” system with a wide-range rotational energy barrier. We show through density functional calculations that directional mechanical load can modulate the rotational speed of designed molecular rotors. At a temperature of 300 K, these molecular rotors operate at low rotational speed in native state and accelerates tremendously (up to 1019) under mechanical load.Jian ShaoWenpeng ZhuXiaoyue ZhangYue ZhengNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 6, Iss 1, Pp 1-9 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Jian Shao Wenpeng Zhu Xiaoyue Zhang Yue Zheng Molecular rotors with designed polar rotating groups possess mechanics-controllable wide-range rotational speed
description	Abstract Molecular rotors with controllable functions are promising for molecular machines and electronic devices. Especially, fast rotation in molecular rotor enables switchable molecular conformations and charge transport states for electronic applications. However, the key to molecular rotor-based electronic devices comes down to a trade-off between fast rotational speed and thermal stability. Fast rotation in molecular rotor requires a small energy barrier height, which disables its controllability under thermal excitation at room temperature. To overcome this trade-off dilemma, we design molecular rotors with co-axial polar rotating groups to achieve wide-range mechanically controllable rotational speed. The interplay between polar rotating groups and directional mechanical load enables a “stop-go” system with a wide-range rotational energy barrier. We show through density functional calculations that directional mechanical load can modulate the rotational speed of designed molecular rotors. At a temperature of 300 K, these molecular rotors operate at low rotational speed in native state and accelerates tremendously (up to 1019) under mechanical load.
format	article
author	Jian Shao Wenpeng Zhu Xiaoyue Zhang Yue Zheng
author_facet	Jian Shao Wenpeng Zhu Xiaoyue Zhang Yue Zheng
author_sort	Jian Shao
title	Molecular rotors with designed polar rotating groups possess mechanics-controllable wide-range rotational speed
title_short	Molecular rotors with designed polar rotating groups possess mechanics-controllable wide-range rotational speed
title_full	Molecular rotors with designed polar rotating groups possess mechanics-controllable wide-range rotational speed
title_fullStr	Molecular rotors with designed polar rotating groups possess mechanics-controllable wide-range rotational speed
title_full_unstemmed	Molecular rotors with designed polar rotating groups possess mechanics-controllable wide-range rotational speed
title_sort	molecular rotors with designed polar rotating groups possess mechanics-controllable wide-range rotational speed
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/a50e420bcaad4881bf7c3cafa8a87d67
work_keys_str_mv	AT jianshao molecularrotorswithdesignedpolarrotatinggroupspossessmechanicscontrollablewiderangerotationalspeed AT wenpengzhu molecularrotorswithdesignedpolarrotatinggroupspossessmechanicscontrollablewiderangerotationalspeed AT xiaoyuezhang molecularrotorswithdesignedpolarrotatinggroupspossessmechanicscontrollablewiderangerotationalspeed AT yuezheng molecularrotorswithdesignedpolarrotatinggroupspossessmechanicscontrollablewiderangerotationalspeed
_version_	1718384190778507264

Molecular rotors with designed polar rotating groups possess mechanics-controllable wide-range rotational speed

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