Quenching of triplet benzophenone by benzene and diphenyl ether: a DFT study.
Quenching of triplet benzophenone by benzene and diphenyl ether: a DFT study.
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苯和二苯醚猝灭三重态二苯甲酮：DFT 研究。
DOI：
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发表时间：
2010
影响因子：
2.9
通讯作者：
G. Bucher
中科院分区：
文献类型：
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作者：
Margaret J. Smith;G. Bucher
用密度泛函理论研究了三联体二苯甲酮与苯和二苯醚的反应。预测三联体酮的猝灭是通过在芳烃发色团中加入羰基氧而发生的。该反应伴有很大程度的电荷转移。当三重态二苯甲酮与二苯基醚（DPE）反应时，加成反应优先发生在DPE分子的邻位上。除了ipso位置的DPE，它为苯氧基自由基的形成提供了一个途径，预计作为一个次要的反应途径发生。
The reaction of triplet benzophenone with benzene and diphenyl ether has been studied by density functional theory. Quenching of the triplet ketone is predicted to occur by addition of the carbonyl oxygen to the arene chromophores. The reaction is accompanied by a significant degree of charge transfer. In case of the reaction of triplet benzophenone with diphenyl ether (DPE), addition is predicted to occur preferentially at the ortho position of the DPE molecule. Addition to the ipso-position of DPE, which provides a pathway for formation of the phenoxy radical, is predicted to occur as a minor reaction pathway.