Journal of the Korean Chemical Society (대한화학회지)

Korean Chemical Society (대한화학회)
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Nucleophilic Substitution at a Carbonyl Carbon Atom (IV). EHT Calculations on Phenyl Chloroformate

카르보닐 탄소원자의 친핵치환 반응 (제4보). Phenyl Chloroformate에 대한 EHT 계산

  • Lee Ikchoon (Department of Chemistry, Inha University) ;
  • Kim, Ui Rak (Department of Chemistry, Catholic Medical College) ;
  • Lee Myung Jae (Department of Chemistry, Catholic Medical College) ;
  • Seo, Bae Seok (Department of Chemistry, Catholic Medical College)
  • 이익춘 (인하대학교 이과대학 화학과) ;
  • 김의洛 (카톨릭의과대학 화학교실) ;
  • 이명재 (카톨릭의과대학 화학교실) ;
  • 서배석 (카톨릭의과대학 화학교실)
  • Published : 1974.06.30
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Abstract

EHT calculation have been carried out on phenyl chloro-thiol, phenyl chloro-thiono and phenyl dithioformates to explain the conformations and reactivity of the compounds. Results of calculation lead us to conclude that the mechanism of SN reaction of these compounds are likely to be the $S_N2$ type and trans form is more stable than cis form for all molecules.

Phenyl chloro-thiol, phenyl chloro-thiono 와 phenyl dithioformate에 분자궤도 함수론을 적용하여 계산 연구한 결과 모든 경우 trans형이 더 안정하며 또 SN반응기구는$ S_N2$형으로 일어날 가능성이 큼을 밝혔다

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References

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