| Autor: |
WALEED, HADEER Q., CSÉCSI, MARCELL, HADJADJ, RACHID, THANGARAJ, RAVIKUMAR, OWEN, MICHAEL, SZŐRI, MILÁN, FEJES, ZSOLT, VISKOLCZ, BÉLA, FISER, BÉLA |
| Předmět: |
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| Zdroj: |
Materials Science & Engineering; 2021, Vol. 46 Issue 1, p70-77, 8p |
| Abstrakt: |
A theoretical investigation of urethane formation through the reaction of phenyl isocyanate and methanol without and in the presence of a secondary ketimine catalyst (DBU) was carried out by using density functional theory method in gas phase and in organic solvent (THF). The reaction mechanisms have been explored, and the corresponding thermodynamic properties have been computed. The reaction in the presence of the catalyst largely differs from the catalyst-free case. It was found that the activation energy decreased significantly in the presence of DBU in both gas phase and organic solvent by more than 67.0 kJ/mol, compared to the catalyst-free reaction, which proves the importance of catalysts in (poly)urethane synthesis. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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