文献类型：期刊文章

作　　者：姬铭松[1,2] 董春华[1,2,3] 张华烨[4] 杨新征[1]

机构地区：[1]中国科学院化学研究所,北京分子科学国家实验室(筹),分子动态与稳态结构国家重点实验室,北京100190 [2]中国科学院大学,北京100049 [3]邯郸学院化学化工与材料学院,邯郸市有机小分子材料重点实验室,邯郸056005 [4]淮北师范大学化学与材料科学学院,淮北235000

出　　处：《Chinese Journal of Chemical Physics》

年　　份：2016

卷　　号：29

期　　号：3

起止页码：319-324

语　　种：中文

收录情况：AJ、CAS、CSCD、CSCD2015_2016、INSPEC、JST、RSC、SCI(收录号：WOS:000381313000007)、SCI-EXPANDED(收录号：WOS:000381313000007)、SCIE、SCOPUS、WOS、ZGKJHX、普通刊

摘　　要：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.

关 键 词：BENZENE CARBONATES Light-induced reaction  Density function theory calcu-lation  MECHANISM

分 类 号：O]