We found an ultraviolet （UV）-light induced formation of biphenyl and sodium benzoate from benzene and sodium carbonate. The reaction happens in the interface of benzene and aqueous solution at the room temperature. ...
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We found an ultraviolet （UV）-light induced formation of biphenyl and sodium benzoate from benzene and sodium carbonate. The reaction happens in the interface of benzene and aqueous solution at the room temperature. After 5 h of UV-light exposure, 11.4% of initial amount of 4.4 g （5.0 mL） benzene are converted to biphenyl and sodium benzoate, which are distributed in benzene and aqueous solution, respectively. Using density function theory （DFT） and time dependent DFT, we have investigated the mechanism of this light-induced reaction, and found that the sodium carbonate is not only a reactant for the formation of sodium benzoate, but also a catalyst for the formation of biphenyl.
由于拥有―C(O)S―和―NCO基团,FC(O)SNCO的分子和电子结构是非常有趣的.利用FC(O)SCl和Ag NCO制备了FC(O)SNCO,并利用He I光电子能谱(PES)、光电离质谱(PIMS)以及理论计算研究了其分子和电子结构.通过将实验、理论计算以及自然键轨道(NBO)分析结合起来,获得了FC(O)SNCO的最稳定分子构型.利用外壳层格林函数(OVGF)方法以及与相似化合物的比较,对其光电子能谱进行了指认.理论计算表明,对于中性分子最稳定的构型为syn-syn非平面构型,而电离后的离子最稳定构型为syn-syn平面构型.实验结果表明,第一电离能来自于S的孤对电子轨道,为10.33 e V.第二至第六电离能分别为12.03、13.23、13.77、14.78、15.99 e V,并对这些电离能进行了指认.在光电离质谱中产生了六个质谱峰,分别为SN+、FC(O)+、SNCO+、FC(O)SN+、C(O)SNCO+、FC(O)SNCO+,其中FC(O)SNCO+的峰是最强峰.结合HeI光电子能谱和理论计算,对PIMS进行了分析,并研究了可能的电离和解离过程并对其进行了讨论.
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