ArticlePolymers2021
Computational Study of Catalytic Urethane Formation.
Article in Polymers, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
8 citing papers in PubMed, 12 citations in OpenAlex.
- Crystallisation of 1,2-dimethylimidazole, and 1-methylimidazole with organic acids.Scientific reports · 2026Article
- Article
- Development of toxicity tests for Polyurethane foams.Heliyon · 2024Article
- Urethane Synthesis in the Presence of Organic Acid Catalysts-A Computational Study.Molecules (Basel, Switzerland) · 2024Article
- Effect of morpholine, and 4-methylmorpholine on urethane formation: a computational study.Scientific reports · 2023Article
- An Ab Initio Investigation on Relevant Oligomerization Reactions of Toluene Diisocyanate (TDI).Polymers · 2022Article
- Article
- Article
Corrections and comments
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Authors and funding
10 authors at 1 institution in 2 countries.
Funding
Abstract
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 (∆
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.