A Theoretical Study on the Phosgenation of 2,4-Toluenediamine (2,4-TDA)

A Theoretical Study on the Phosgenation of 2,4-Toluenediamine (2,4-TDA)

Industrially relevant phosgenation mechanisms of 2,4-toluenediamine (2,4-TDA) were investigated using G3MP2B3 model chemistry. Six reaction pathways had been explored, which resulted in the formation of toluene diisocyanate (2,4-TDI) including different scenarios of the ‘phosgenations first’ and ‘co...

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Bibliographic Details
Main Authors: Ravikumar Thangaraj, Tamás Horváth, R. Zsanett Boros, Béla Viskolcz, Milán Szőri
Format: Article
Language:English
Published: MDPI AG 2022-05-01
Series:Polymers
Subjects:
phosgenation
toluenediamine
toluene diisocyanate
G3MP2B3
carbamic chloride
Online Access:https://www.mdpi.com/2073-4360/14/11/2254

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