Vinylcyclohexne의 異性質化反應에 關한 分子軌道論的 硏究
- Vinylcyclohexne의 異性質化反應에 關한 分子軌道論的 硏究
- Other Titles
- Molecular Orbital Studies on Isomerization of Vinylcyclohexene
- Issue Date
- No. 1
- 확장 Hu¨ckel 法을 使用하여 Vinylclohexene의 여러 異性體의 에너지를 구하고 population analysis를 행하였다. 그 結果 全電子에너지로 염기촉매하에서 生成物中의 異性體에 대한 相對的인 量을 說明할 수 있었으며 frontier electron density를 計算하여 Vinylclohexene의 異性質化 반응기구를 예측하였다.
The extended Hu¨ckel calculations on various isomers of 4-vinycyclohexene have been carried out. Total electron energy in various MO quantities was used to explain the Mole % of product of the base-catalyzed isomerization of 4-vinylcyclohexene and also the Mulliken population analysis has been carried out. It has been shown that the results of analysis are in agreement with those of experiment. It was also possible to predict the mechanism of the isomerization for 4-vinylcyclohexene with help of the calculated frontier electron density.
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