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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 Substitution at a Carbonyl Carbon Atom (Ⅳ). EHT Calculations on Phenyl Chloroformate

카르보닐 탄소원자의 친핵치환 반응 (제4보). Phenyl Chloroformate에 대한 EHT 계산
Ikchoon Lee, Ui Rak Kim, Myung Jae Lee, Bae Seok Seo

이익춘, 김의락, 이명재, 서배석
Phenyl chloro-thiol, phenyl chloro-thiono 와 phenyl dithioformate에 분자궤도 함수론을 적용하여 계산 연구한 결과 모든 경우 trans형이 더 안정하며 또 SN반응기구는 SN2형으로 일어날 가능성이 큼을 밝혔다.

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 SN2 type and trans form is more stable than cis form for all molecules.

175 - 179
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