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
Keyword(s):  
Mechanical Control ◽  
Bond Stretching ◽  
Diradical Character ◽  
Molecular Conductance

Designs of Singlet Fission Chromophores with a Diazadiaborine Framework

2020 ◽  
Author(s):  
Ekadashi Pradhan ◽  
Jordan N. Bentley ◽  
Christopher B. Caputo ◽  
Tao Zeng
Keyword(s):  
Computational Chemistry ◽  
Singlet Fission ◽  
Diradical Character

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.

Second Hyperpolarizabilities (γ) of 1,3-Dipole Systems: Diradical Character Dependence of γ

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

scholarly journals Mechanical single-molecule potentiometers with large switching factors from ortho-pentaphenylene foldamers

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Jinshi Li ◽  
Pingchuan Shen ◽  
Shijie Zhen ◽  
Chun Tang ◽  
Yiling Ye ◽  
...  
Keyword(s):  
Charge Transport ◽  
Single Molecule ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Helical Structures ◽  
Anchoring Groups ◽  
Molecular Conductance ◽  
And Control ◽  
Helical Molecules ◽  
Shed Light

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.

scholarly journals Reduced preload increases Mechanical Control (strain-rate dependence) of relaxation by modifying myosin kinetics

2021 ◽  
pp. 108909
Author(s):  
Brianna M. Schick ◽  
Hunter Dlugas ◽  
Teresa L. Czeiszperger ◽  
Alexandra R. Matus ◽  
Melissa J. Bukowski ◽  
...  
Keyword(s):  
Strain Rate ◽  
Rate Dependence ◽  
Strain Rate Dependence ◽  
Control Strain ◽  
Mechanical Control
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