| Autor: |
Hadeer Q. Waleed, Marcell Csécsi, Vivien Konyhás, Zsanett R. Boros, Béla Viskolcz, Zsolt Fejes, Béla Fiser |
| Rok vydání: |
2022 |
| Předmět: |
|
| Zdroj: |
Physical chemistry chemical physics : PCCP. 24(34) |
| ISSN: |
1463-9084 |
| Popis: |
A kinetic and mechanistic investigation of the alcoholysis of phenyl isocyanate (PhNCO) using stoichiometric butan-1-ol (BuOH) in acetonitrile in the presence of different tertiary amine catalysts was performed. The reaction mechanisms in the absence and presence of experimentally applied catalysts were described by using the G3MP2BHandHLYP composite method. The apparent activation energies obtained from the calculations were in good agreement with the experimental data (ΔΔ |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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