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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 25, Number 3
JKCSEZ 25(3)
June 20, 1981 

Basic Studies on Propellant Casting (Ⅰ). MO Theoretical Investigation of Structure and Reactivity of Curing Agent

추진제 성형에 관한 기초연구 (제1보). Curing Agent의 구조와 반응성에 관한 MO 이론적 고찰
Ikchoon Lee, Ki Won Cha, Young Gu Cheun, Shi Choon Kim

이익춘, 차기원, 전용구, 김시준
추진제 성형에 쓰이는 isophorone diisocyanate의 구조와 반응성을 EHT, DNDO/2 및 STO-3G 방법으로 고찰하였다. 반응성은 -NCO기의 탄소원자의 양전하로 결정되며, 이 화합물의 구조는 반응성이 느리고 균일한 matrix 성형이 이루어지도록 되어 있는 것을 알았다.

The structure and reactivity of isophorone diisocyanate, which is used as a curing agent in propellants casting, were investigated using the EHT, CNDO/2 and STO-3G MO methods. The results showed that the reactivity can be assessed by the positive charge on C atom of -NCO group. The structure of this compound was found to be such that it has slow polymerization rate but provides homogenous matrix for explosives.

140 - 144
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