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Journal of the Korean Chemical Society (JKCS)

ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 18, Number 3
JKCSEZ 18(3)
June 20, 1974 

Nucleophilic Displacement at Sulfur Center (Ⅴ). EHT Calculations on Sulfonyl Chlorides

황의 친핵치환 반응 (제5보). 각종 Sulfonyl Chloride에 대한 EHT 계산
Ikchoon Lee, Ui rak Kim, Sun Ho Bai

이익춘, 김의락, 배선호
Sulfonyl chloride RSO2Cl, R=C6H5-, CH3-, OCH3- 및 (CH3)2N-에 대하여 EHT계산을 하였으며 바닥상태의 전자구조 특성과 SN반응성을 논의하였다. 특히 R=OCH3의 경우 Buncel이 제안한 Cl에서의 치환가능성을 검토하였다.

The extended Huckel calculations have been conducted on sulfonyl chlorides RSO2Cl, where R = C6H5-, CH3-, OCH3-and (CH3)2N-. Results are discussed using ground state electronic structures. SN reactivity has been discussed using calculated reactivity indices. Particularly, which the substitution of chlorine is take placed or not on ROSO2Cl in which is suggested by Buncel et al., is discussed by means of some basis on the MO theoretical ground.

171 - 174
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