Hydrogen Migration-Triggered Diradicaloid Singlet-Fission Switch

Journal of the American Chemical Society
Qing LiZhong-Min Su

Abstract

We present a theoretical design of the singlet-fission (SF) interconversion between two hydrogen tautomers to attract attention to electronic devices such as switches in the SF field. We develop a tuned π-electron conjugation strategy based on single-hydrogen migration to introduce diradical character and yield low-lying E(T1) levels. Specifically, these objectives could be accomplished by moving one hydrogen from a dihydrogen-substituted pyrazine-fused ring to another unsubstituted pyrazine-fused ring in tetraazatetracenes. The predicted SF efficiency would be expected to exceed 120%. To guide future SF design development, one rule of thumb regarding the S0-state and T1-state emerges from our research: In the S0-state, single-hydrogen migration is crucial for effectively localized electrons, which are the key factor in the formation of diradicals. Conversely, single-hydrogen migration induces a large area of π-electron conjugation in the T1-state, which is completely applied to the electron-hole interaction in the S0 → T1 transition, thereby providing low-lying E(T1) levels. Furthermore, a series of hydrogen tautomers of tetraazaacenes have been proposed as diradicaloid SF switches to verify the reliability of the above rule o...Continue Reading

References

Jul 23, 2004·The Journal of Chemical Physics·Yoshihiro TawadaKimihiko Hirao
Oct 13, 2005·Chemical Reviews·Zhongfang ChenPaul von Ragué Schleyer
Dec 21, 2006·Journal of the American Chemical Society·Irina PaciJosef Michl
Dec 23, 2009·The Journal of Physical Chemistry. a·Andrew F SchwerinJosef Michl
Sep 23, 2010·Journal of the American Chemical Society·Chen Wang, Michael J Tauber
Nov 4, 2010·Journal of the American Chemical Society·Justin C JohnsonJosef Michl
Nov 9, 2010·Chemical Reviews·Millicent B Smith, Josef Michl
Dec 8, 2010·The Journal of Physical Chemistry. a·Junming HoMichelle L Coote
Dec 14, 2011·Journal of Computational Chemistry·Tian Lu, Feiwu Chen
Mar 22, 2012·Journal of the American Chemical Society·Sean T RobertsStephen E Bradforth
Aug 11, 2012·Journal of the American Chemical Society·Akin AkdagJosef Michl
Nov 22, 2013·Nature Chemistry·Brian J WalkerRichard H Friend
Feb 5, 2014·Accounts of Chemical Research·Xiaoyang Zhu
Apr 17, 2014·Journal of the American Chemical Society·Joel N SchraubenJustin C Johnson
Aug 21, 2014·Journal of the American Chemical Society·Tao ZengRoald Hoffmann
Dec 18, 2014·Nano Letters·Le YangBruno Ehrler
Apr 1, 2015·Journal of the American Chemical Society·Andrew J MusserJenny Clark
May 7, 2015·Journal of the American Chemical Society·Ryan D PensackGregory D Scholes
Jan 15, 2016·Physical Chemistry Chemical Physics : PCCP·Sofie Van DammePatrick Bultinck
May 12, 2016·Journal of the American Chemical Society·You-Dan ZhangHao-Li Zhang
May 18, 2016·Journal of the American Chemical Society·Samuel N SandersMatthew Y Sfeir
Jun 10, 2016·ACS Central Science·Eric G FuemmelerNandini Ananth
Jul 29, 2016·Chemical Reviews·Jacek Waluk
Dec 10, 2016·The Journal of Physical Chemistry Letters·Aaron K LeSean T Roberts
Jan 4, 2017·The Journal of Physical Chemistry. a·Masayoshi NakanoBenoît Champagne
Jul 13, 2017·Nature Communications·Chaw Keong YongHenning Sirringhaus
Aug 12, 2017·Journal of the American Chemical Society·Elango KumarasamyLuis M Campos
Aug 29, 2017·The Journal of Physical Chemistry. a·Chandan KumarDage Sundholm
Nov 23, 2017·Journal of the American Chemical Society·Steven LukmanAndrew J Musser
Apr 7, 2018·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Bernd KollmannPeter Puschnig
Apr 13, 2018·Chemical Reviews·David Casanova
May 16, 2018·The Journal of Physical Chemistry Letters·Tao ZengKevin Stamplecoskie
Jul 6, 2018·Advanced Materials·Ryo NagataChihaya Adachi
Aug 10, 2018·Chemical Science·Julian MesselbergerDominik Munz

❮ Previous
Next ❯

Citations

Jan 27, 2021·Chemical Society Reviews·Tobias UllrichDirk M Guldi

❮ Previous
Next ❯

Related Concepts

Related Feeds

Cell Migration

Cell migration is involved in a variety of physiological and pathological processes such as embryonic development, cancer metastasis, blood vessel formation and remoulding, tissue regeneration, immune surveillance and inflammation. Here is the latest research.

Related Papers

Liver Transplantation : Official Publication of the American Association for the Study of Liver Diseases and the International Liver Transplantation Society
Taiichi WakiyaKoichi Mizuta
Journal of Controlled Release : Official Journal of the Controlled Release Society
Esther WenkLorenz Meinel
© 2022 Meta ULC. All rights reserved