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二芳基乙烯的光环化反应在分子开关和有机合成领域有重要应用。采用(TD)DFT、CASSCF 和CASPT2 方法对二芳基乙烯类化合物(如图1 所示)的光致关环反应及重排过程进行了研究，以探索羰基官能团及杂原子位置的不同对反应机理的影响。
二芳基乙烯类化合物的光致关环及重排过程的理论研究
【摘 要】
：
二芳基乙烯的光环化反应在分子开关和有机合成领域有重要应用。采用(TD)DFT、CASSCF 和CASPT2 方法对二芳基乙烯类化合物(如图1 所示)的光致关环反应及重排过程进行了研究，以探索羰基官能团及杂原子位置的不同对反应机理的影响。
【机 构】
：
陕西省大分子科学重点实验室 陕西师范大学化学化工学院,西安 710119
【出 处】
：
第十三届全国量子化学会议
【发表日期】
：
2017年10期
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