scholarly journals Reduction of 1,2,3-trichloropropane (TCP): pathways and mechanisms from computational chemistry calculations

2020 ◽  
Vol 22 (3) ◽  
pp. 606-616
Author(s):  
Tifany L. Torralba-Sanchez ◽  
Eric J. Bylaska ◽  
Alexandra J. Salter-Blanc ◽  
Douglas E. Meisenheimer ◽  
Molly A. Lyon ◽  
...  
Keyword(s):  
Computational Chemistry ◽  
Allyl Chloride ◽  
Beta Elimination ◽  
Complete Dechlorination

Lesser halogenated halocarbons such as 1,2,3-trichloropropane (TCP) are persistent under most conditions, but reductive beta-elimination favors complete dechlorination by hydrogenolysis of the allyl chloride intermediate.

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.

Sign in / Sign up

Export Citation Format

Share Document