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Mechanism and Regioselectivity of Intramolecular [2+2] Cycloaddition of Ene–Ketenes: A DFT Study
European Journal of Organic Chemistry ( IF 2.8 ) Pub Date : 2020-08-09 , DOI: 10.1002/ejoc.202001007 Xing Fan 1 , Pan Zhang 1 , Yi Wang 1 , Zhi‐Xiang Yu 1
European Journal of Organic Chemistry ( IF 2.8 ) Pub Date : 2020-08-09 , DOI: 10.1002/ejoc.202001007 Xing Fan 1 , Pan Zhang 1 , Yi Wang 1 , Zhi‐Xiang Yu 1
Affiliation
Intramolecular [2+2] cycloaddition of ene–ketenes gives either fused‐ring (via normal [2+2] cycloaddition) or bridged‐ring (via cross‐[2+2] cycloaddition) cyclobutanones. Herein, DFT calculations have been applied to understand the reaction mechanism. According to the relative stability of the forming internal and external carbocations in the transition states, which is influenced by both the substituent(s) and the tether, a regiochemistry prediction model has been proposed to understand and predict the regiochemistry.
中文翻译:
烯酮的分子内[2 + 2]环加成反应的机理和区域选择性:DFT研究
烯键-烯酮的分子内[2 + 2]环加成反应可得到稠合环(通过正常的[2 + 2]环加成反应)或桥环(通过交叉[2 + 2]环加成反应)环丁酮。在本文中,DFT计算已用于理解反应机理。根据在过渡状态下形成的内部和外部碳正离子的相对稳定性(受取代基和系链的影响),提出了一种区域化学预测模型来理解和预测区域化学。
更新日期:2020-10-02
中文翻译:
烯酮的分子内[2 + 2]环加成反应的机理和区域选择性:DFT研究
烯键-烯酮的分子内[2 + 2]环加成反应可得到稠合环(通过正常的[2 + 2]环加成反应)或桥环(通过交叉[2 + 2]环加成反应)环丁酮。在本文中,DFT计算已用于理解反应机理。根据在过渡状态下形成的内部和外部碳正离子的相对稳定性(受取代基和系链的影响),提出了一种区域化学预测模型来理解和预测区域化学。