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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2022
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9182759/ https://www.ncbi.nlm.nih.gov/pubmed/35683928 http://dx.doi.org/10.3390/polym14112254 |