Waleed, Hadeer Q.; Csecsi, Marcell; Hadjadj, Rachid; Thangaraj, Ravikumar; Pecsmany, Daniel; Owen, Michael; Szori, Milan; Fejes, Zsolt; Viskolcz, Bela; Fiser, Bela published an article in 2022, the title of the article was Computational Study of Catalytic Urethane Formation.Synthetic Route of 5036-48-6 And the article contains the following content:
Polyurethanes (PUs) are widely used in different applications, and thus various synthetic procedures including one or more catalysts are applied to prepare them. For PU foams, the most important catalysts are nitrogen-containing compounds Therefore, in this work, the catalytic effect of eight different nitrogen-containing catalysts on urethane formation will be examined The reactions of Ph isocyanate (PhNCO) and methanol without and in the presence of catalysts have been studied and discussed using the G3MP2BH and HLYP composite method. The solvent effects have also been considered by applying the SMD implicit solvent model. A general urethane formation mechanism has been proposed without and in the presence of the studied catalysts. The proton affinities (PA) were also examined The barrier height of the reaction significantly decreased (螖E0 > 100 kJ/mol) in the presence of the studied catalysts, which proves the important effect they have on urethane formation. The achieved results can be applied in catalyst design and development in the near future. The experimental process involved the reaction of N-(3-Aminopropyl)-imidazole(cas: 5036-48-6).Synthetic Route of 5036-48-6
The Article related to urethane phenyl isocyanate proton affinity computational study, dft, catalyst-free, catalysts, composite method, proton affinities, urethane formation, Catalysis, Reaction Kinetics, and Inorganic Reaction Mechanisms: Catalytic Reactions and other aspects.Synthetic Route of 5036-48-6
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem