Estimation of Reactivity of Isocyanate Groups by Calculation and Magnetochemical Measurement

概要

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The reactivity of isocyanate groups was examined with molecular orbital calculation and magnetochemical measurement. The linear correlation was confirmed between the atomic charges of the carbon atoms in the isocyanate group so calculated and the logarithmic kinetic constants for the addition reaction of the phenylisocyanates with 2-ethylhexanol. The linear correlation was also confirmed between the 13C chemical shifts of the same carbon and the kinetic constants. This correlation was applied to the estimation of the reactivity of the multifunctional isocyanate hardening agents for industrial use.
Publication Office, Japanese Journal of Applied Physics, Faculty of Science, University of Tokyoの論文
1997-08-15