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Polymer(Korea), Vol.8, No.6, 430-437, December, 1984
Isocyanate와 Diisocyanate 화합물 반응성에 대한 분자궤도론적 연구( I )
MO Studies on the Reactivity of Isocyanates and Diisocyanates
초록
m,p-치환체-phenylisocyanate와 diisocyanate 화합물의 반응성에 대해서 CNDO/2와 EHT-spd 방법으로 고찰하였다. 활성화 수소화합물과 isocyanate 화합물 사이의 반응메카니즘은-N=C=O 기의 탄소원자의 양전하크기에 의하여 결정된다, Isocyanate와 알코올과의 반응에서 Hammett식의 양의 ρ값을 가지므로 isocyanate는 친전자체이며 낮은 LUMO에너지를 가지게 되므로 알코올의 HOMO 에너지와 상호작용이 중요한 반응이다.
The reactivity of m,p-substituted phenylisocyanates and diiocyanates were investigated using the CNDO/2 and EHT method. The mechanism of the reaction of isocyanates with compound containing an active hydrogen can be explained by the positive charge on carbon atom of -N=C=O group. The reaction of isocyanates with alcohol showed the positive ρ values from Hammett equation. Since isocyanates are electrophilic, relatively low energy LUMO, which can interact with high energy HOMO of alcohol.