Computational Study of Catalytic Urethane Formation.

Autor: Waleed HQ; Institute of Chemistry, University of Miskolc, 3515 Miskolc, Hungary., Csécsi M; Institute of Chemistry, University of Miskolc, 3515 Miskolc, Hungary., Hadjadj R; Institute of Chemistry, University of Miskolc, 3515 Miskolc, Hungary., Thangaraj R; Institute of Chemistry, University of Miskolc, 3515 Miskolc, Hungary., Pecsmány D; Institute of Chemistry, University of Miskolc, 3515 Miskolc, Hungary.; Higher Education and Industrial Cooperation Centre, University of Miskolc, 3515 Miskolc, Hungary., Owen M; Institute of Chemistry, University of Miskolc, 3515 Miskolc, Hungary.; Higher Education and Industrial Cooperation Centre, University of Miskolc, 3515 Miskolc, Hungary., Szőri M; Institute of Chemistry, University of Miskolc, 3515 Miskolc, Hungary., Fejes Z; Institute of Chemistry, University of Miskolc, 3515 Miskolc, Hungary., Viskolcz B; Institute of Chemistry, University of Miskolc, 3515 Miskolc, Hungary., Fiser B; Institute of Chemistry, University of Miskolc, 3515 Miskolc, Hungary.; Higher Education and Industrial Cooperation Centre, University of Miskolc, 3515 Miskolc, Hungary.; Ferenc Rákóczi II, Transcarpathian Hungarian College of Higher Education, 90200 Berehove, Transcarpathia, Ukraine.
Jazyk: angličtina
Zdroj: Polymers [Polymers (Basel)] 2021 Dec 21; Vol. 14 (1). Date of Electronic Publication: 2021 Dec 21.
DOI: 10.3390/polym14010008
Abstrakt: 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 phenyl isocyanate (PhNCO) and methanol without and in the presence of catalysts have been studied and discussed using the G3MP2BHandHLYP 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 (∆ E 0 > 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.
Databáze: MEDLINE
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