Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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Nucleophilic Displacement at Sulfur Center (V). EHT Calculations on Sulfonyl Chlorides

황의 친핵치환 반응 (제5보). 각종 Sulfonyl Chloride에 대한 EHT 계산

  • Lee Ikchoon (Department of Chemistry, Inha University) ;
  • Kim, Ui Rak (Department of Chemistry, Catholic Medical College) ;
  • Bae, Seon Ho (Department of Physics, Catholic Medical College)
  • Published : 1974.06.30
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Abstract

The extended Huckel calculations have been conducted on sulfonyl chlorides $ RSO_2Cl,\;R=C6H_5-,\;CH3-,\;OCH3-$. Results are discussed using ground state electronic structures. $S_N$ reactivity has been discussed using calculated reactivity indices. Particularly, which the substitution of chlorine is take placed or not on $ROSO_2Cl$ in which is suggested by Buncel et al., is discussed by means of some basis on the MO theoretical ground.

Sulfonyl chloride $ RSO_2Cl,\;R=C6H_5-,\;CH3-,\;OCH3-$ 및 $(CH_3)_2N-$에 대하여 EHT계산을 하였으며 바닥상태의 전자구조 특성과 $S_N$반응성을 논의하였다. 특히 $R=OCH_3$의 경우 Buncel이 제안한 Cl에서의 치환가능성을 검토하였다.

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