Polyurethane foams are widely used, often in roles dependent upon their mechanical properties. Mechanistic knowledge of the competing formation reactions allows us to move away from 'trial-and-error' manufacturing, towards rational property design.Uncatalyzed isocyanate cyclotrimerization to isocyanurate, introducing covalent crosslinks, occurs preferentially via the uretdione product. Mechanistic studies suggest uncatalyzed isocyanate gelling and blowing proceed via concerted cyclic transition structures involving alcohol and water mediation. The experimental blow-to-gel ratios of various amine catalysts are explained by calculation of transition structures. 

Understanding the competing reactions of polyurethane foam formation: A computational study

243rd National Meeting (2012)

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