期刊
NANO LETTERS
卷 20, 期 8, 页码 5922-5928出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.0c01884
关键词
N-heterocyclic carbenes; unidirectional rotation; inelastically tunneling electrons; scanning tunneling microscopy/spectroscopy; molecular dynamics simulations
类别
资金
- Deutsche Forschungsgemeinschaft (DFG) [TRR 61, SFB 858, FU 299/18-1, AM 460/2-1, GA 2430/1-1]
A molecular rotor based on N-heterocyclic carbenes (NHCs) has been rationally designed following theoretical predictions, experimentally realized, and characterized. Utilizing the structural tunability of NHCs, a computational screening protocol was first applied to identify NHCs with asymmetric rotational potentials on a surface as a prerequisite for unidirectional molecular rotors. Suitable candidates were then synthesized and studied using scanning tunneling microscopy/spectroscopy (STM/STS), analytical theoretical models, and molecular dynamics simulations. For our best NHC rotor featuring a mesityl N substituent on one side and a chiral naphthylethyl substituent on the other, unidirectional rotation is driven by inelastic tunneling of electrons from the NHC to the STM tip. While electrons preferentially tunnel through the mesityl N substituent, the chiral naphthylethyl substituent controls the directionality. Such NHC-based surface rotors open up new possibilities for the design and construction of functionalized molecular systems with high catalytic applicability and superior stability compared with other classes of molecular rotors.
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