ChemInform Abstract: Faster, Catalyst! React! React! Exploiting Computational Chemistry for Catalyst Development and Design.

ChemInform ◽  
2016 ◽  
Vol 47 (35) ◽  
Author(s):  
Dean J. Tantillo
Keyword(s):  
Computational Chemistry ◽  
Catalyst Development

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.

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