The Catalytic Effect of DBU on Urethane Formation – A Computational Study

Waleed, Hadeer Q. and Csécsi, Marcell and Hadjadj, Rachid and Thangara, Ravikumar and Owens, Michael and Szőri, Milán and Fejes, Zsolt and Viskolcz, Béla and Fiser, Béla (2021) The Catalytic Effect of DBU on Urethane Formation – A Computational Study. Materials Science and Engineering, 46 (1). pp. 70-77. ISSN 2063-6792

Preview

Text ISSN_2063-6792_vol_46_1_2021_eng_070-077.pdf Download (482kB) | Preview

Abstract

A theoretical investigation of urethane formation through the reaction of phenyl iso-cyanate 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 pres-ence 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.

Actions (login required)

Edit Item