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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 

 
Title
MO Studies on Nucleophilic Substitution Reaction

친핵성 치환반응에 대한 분자궤도론적 연구
Author
Bon Su Lee, Ikchoon Lee, Kiyull Yang

이본수, 이익춘, 양기열
Keywords
Abstract
기체상에서의 이분자 친핵성치환반응에 대한, 고유한 반응성에 대하여 CNDO/2 방법의 분자궤도론적으로 논의 하였다. 친핵체 및 이탈기별로 반응물, 천이상태, 그리고 생성물에 대해 geometry optimization을 하고 구조와 형태를 고찰하였다. CNDO/2수준에서도 정성적인 논의가 가능하였으며 반응성은 친핵체의 염기도와 이로부터 유발된 분극력에 의해 지배되었다.

The intrinsic reactivity of SN2 reaction in the gas phase was discussed MO theoretically (CNDO/2). We investigated the changes in geometry and electronic structure by means of the partial geometry optimization for reactantes, transition states, and products with various nucleophiles and leaving groups. We found that it was possible to discuss qualitatively the reactivity of SN2 reaction with CNDO/2 MO calculation and the reactivity was controlled by basicity and of induced polarizability.

Page
145 - 151
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