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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 21, Number 6
JKCSEZ 21(6)
December 20, 1977 

Determination of Reactivities by MO Theory (ⅩⅠ). Nucleophilic Substitution Reactions of N-Acetylpyrrolidone

MO 이론에 의한 반응성의 결정 (ⅩⅠ). N-아세틸피롤리돈의 친핵성 치환반응
Ikchoon Lee, Dae Hyung Chung, Suk-kee Lee, Shi Choon Kim

이익춘, 정대형, 이석기, 김시준
N-아세틸피롤리돈의 산-촉매 친핵성 치환반응을 궤도함수 혼합법을 적용 분석하였다. MO계산 결과로 전하-조절 반응에서는 카르보닐 탄소원자의 양전하의 증가가, 그리고 궤도함수 조절 반응에서는 LUMO AO 계수의 증가가 프로톤화된 카르보닐 탄소의 반응성을 크게 증가시킴을 밝혔다.

The orbital mixing analysis was applied to the acid-catalyzed nucleophilic substitution reaction of N-acetylpyrrolidone. It was found that the reactivity of protonated carbonyl carbon is greatly enhanced due to increase in positive charge (for charge controlled reaction) and also increase in LUMO AO coefficient (for orbital controlled reaction) of the carbonyl carbon atom.

413 - 421
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