Mechanical Control of Molecular Conductance and Diradical Character in Bond Stretching and π-Stack Compression

2020 ◽  
Vol 124 (42) ◽  
pp. 22941-22958
Author(s):  
Yuta Tsuji ◽  
Kazuki Okazawa ◽  
Bo Chen ◽  
Kazunari Yoshizawa
2020 ◽  
Author(s):  
Ekadashi Pradhan ◽  
Jordan N. Bentley ◽  
Christopher B. Caputo ◽  
Tao Zeng

This is a computational chemistry study in designing singlet fission chromophores based on a diazadiborine framework. Substitutions and additions are proposed to enhance diradical character of the diazadiborine so that the designed molecules satisfy the two energy criteria for singlet fission. Synthesizability of the designed molecules is discussed.


2007 ◽  
Author(s):  
Masayoshi Nakano ◽  
Ryohei Kishi ◽  
Akihito Takebe ◽  
Masahito Nate ◽  
Hideaki Takahashi ◽  
...  
Keyword(s):  

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Jinshi Li ◽  
Pingchuan Shen ◽  
Shijie Zhen ◽  
Chun Tang ◽  
Yiling Ye ◽  
...  

AbstractMolecular potentiometers that can indicate displacement-conductance relationship, and predict and control molecular conductance are of significant importance but rarely developed. Herein, single-molecule potentiometers are designed based on ortho-pentaphenylene. The ortho-pentaphenylene derivatives with anchoring groups adopt multiple folded conformers and undergo conformational interconversion in solutions. Solvent-sensitive multiple conductance originating from different conformers is recorded by scanning tunneling microscopy break junction technique. These pseudo-elastic folded molecules can be stretched and compressed by mechanical force along with a variable conductance by up to two orders of magnitude, providing an impressively higher switching factor (114) than the reported values (ca. 1~25). The multichannel conductance governed by through-space and through-bond conducting pathways is rationalized as the charge transport mechanism for the folded ortho-pentaphenylene derivatives. These findings shed light on exploring robust single-molecule potentiometers based on helical structures, and are conducive to fundamental understanding of charge transport in higher-order helical molecules.


Author(s):  
Brianna M. Schick ◽  
Hunter Dlugas ◽  
Teresa L. Czeiszperger ◽  
Alexandra R. Matus ◽  
Melissa J. Bukowski ◽  
...  

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