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Updated: Aug 31, 2025

Facile Preparation of 2Z,4E-Dienamides by the Olefination of Electron-deficient Alkenes with Allyl Acetate
Published on: June 21, 2017
Aliphatic tertiary amine catalysed urethane formation - a combined experimental and theoretical study
Hadeer Q Waleed1,2, Marcell Csécsi1, Vivien Konyhás1
1Institute of Chemistry, University of Miskolc, Miskolc-Egyetemváros A/2, H-3515, Miskolc, Hungary. kemfiser@uni-miskolc.hu.
Abstract:
A kinetic and mechanistic investigation of the alcoholysis of phenyl isocyanate (PhNCO) using stoichiometric butan-1-ol (BuOH) in acetonitrile in the presence of different tertiary amine catalysts was performed. The reaction mechanisms in the absence and presence of experimentally applied catalysts were described by using the G3MP2BHandHLYP composite method. The apparent activation energies obtained from the calculations were in good agreement with the experimental data (ΔΔE = <2 kJ mol-1). Both experimental and theoretical results proved the important effect of tertiary amine catalysts on urethane formation. These results can aid in polyurethane catalyst design and development.
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