Differing Reactivities of Zirconium and Titanium Alkoxides with Phenyl Isocyanate: An Experimental and Computational Study

2008 ◽  
Vol 27 (5) ◽  
pp. 955-960 ◽  
Author(s):  
Akshai Kumar ◽  
Susmita De ◽  
Ashoka G. Samuelson ◽  
Eluvathingal D. Jemmis
Keyword(s):  
Computational Study ◽  
Phenyl Isocyanate ◽  
Titanium Alkoxides

scholarly journals Computational Study of Catalytic Urethane Formation

Polymers ◽  
2021 ◽  
Vol 14 (1) ◽  
pp. 8
Author(s):  
Hadeer Q. Waleed ◽  
Marcell Csécsi ◽  
Rachid Hadjadj ◽  
Ravikumar Thangaraj ◽  
Dániel Pecsmány ◽  
...  
Keyword(s):  
Computational Study ◽  
Phenyl Isocyanate ◽  
Catalyst Design ◽  
Implicit Solvent ◽  
Proton Affinities ◽  
Urethane Formation ◽  
Solvent Model ◽  
Nitrogen Containing Compounds ◽  
Near Future ◽  
Pu Foams

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 (∆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.

Sign in / Sign up

Export Citation Format

Share Document