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.

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.

Diradical Character Based Design for Singlet Fission of Condensed-Ring Systems with 4nπ Electrons

2012 ◽  
Vol 116 (37) ◽  
pp. 19729-19736 ◽  
Author(s):  
Soichi Ito ◽  
Takuya Minami ◽  
Masayoshi Nakano
Keyword(s):  
Singlet Fission ◽  
Ring Systems ◽  
Diradical Character

Diradical Character View of Singlet Fission

2011 ◽  
Vol 3 (2) ◽  
pp. 145-150 ◽  
Author(s):  
Takuya Minami ◽  
Masayoshi Nakano
Keyword(s):  
Singlet Fission ◽  
Diradical Character

Fundamental of Diradical-Character-Based Molecular Design for Singlet Fission

2013 ◽  
Vol 4 (13) ◽  
pp. 2133-2137 ◽  
Author(s):  
Takuya Minami ◽  
Soichi Ito ◽  
Masayoshi Nakano
Keyword(s):  
Molecular Design ◽  
Singlet Fission ◽  
Diradical Character

Improvement of the electrochemical and singlet fission properties of anthraquinones by modification of the diradical character

2019 ◽  
Vol 21 (15) ◽  
pp. 7941-7952 ◽  
Author(s):  
Diego López-Carballeira ◽  
María Zubiria ◽  
David Casanova ◽  
Fernando Ruipérez
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Structural Modification ◽  
Singlet Fission ◽  
Diradical Character ◽  
Common Strategy

Quantum chemistry is employed to estimate the effects that the structural modification of 1,5- and 9,10-anthraquinones produces in their electronic structure, in the pursuit of a common strategy to improve the electrochemical and singlet fission features on conjugated quinones.

Sign in / Sign up

Export Citation Format

Share Document