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反應速度에 關한 硏究 및 分子軌道法의 應用

Title 
反應速度에 關한 硏究 및 分子軌道法의 應用
Other Titles 
Kinetics and Application of the Molecular Orbital Theory
Authors 
李甲龍
Authors 
沈光澤
Issue Date 
1982
Journal 
연구논문집
Vol. 
Vol.7
Issue 
No. 1
Pages 
101-106
Abstract 
單純 Hu¨ckel 法으로 Phenacylhalide (X=Cl
PNC, Br
PEI) 그리고 親核試藥으로 Pyridine를 통하여 이들의 π-電子密度 및 Frontier 電子密度를 구하여서 親核試藥이 어느 位置에 공격될 것인지를 고찰한다. 용매 MeOH 中에서 이들의 Substrate와 親核試藥이 反應함에 따라 生成되는 鹽을 電氣傳導度法으로 測定해서 反應速度常數를 구하였으며 反應速度는 PNX보다는 PEX가 느렸다. E^≠_a 및 ΔS^≠ 값을 구하여서 Menshutkin 反應과 비교하여 反應 Mechanism을 檢討해 보았다.
The molecular orbital theory was applied to the quaternization of tertiary amines of phenacyl halides, β-phenethyl halides, with pyridine. The π-election density and frontier election density were calculated by simple Hu¨ckel method. The expected position of substrate were in agreement with expriment. The rate of reaction was measured by means of electric conductivity because the reaction is a kind of salt-formation. The rate constant for the reaction of phenacylhalide with pyridine is larger than that for the reaction of phenethylhalide with pyridine. The values of entropy (ΔS^≠) and activation energy (E^≠_a) were similar to those of the Menshutkin reaction-typical S_N2)-type. This reaction showed that the cleavage of the c-x bond in S_N2 transition state was prior to the role of necleophile.
PEB, I
PNB, I
PNI)와 β-Phenethyl halide (X=Cl
PEC, Br
URI 
http://repository.uc.ac.kr/handle/2014.oak/762
ISSN 
1598-3390
Appears in Collections
19. 환경화학공업과 > 연구논문

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