【作者】Huo, Rui ‐ Ping，Guo, Li ‐ hui，Zhang, Fu ‐ qiang，Zhang, Xiang
【刊名】International Journal of Quantum Chemistry
【作者单位】1 Department of Chemistry, Taiyuan Normal University, Taiyuan 030031, China 2 School of Chemistry and Materials Science, Shanxi Normal University, Linfen 041004, China
【年份】2017
【卷号】Vol.117 No.12
【页码】1
【ISSN】0020-7608
【关键词】benzene carboryne mechanism multiple electronic state
【摘要】 The multiple electronic state mechanisms of the reaction of carboryne with benzene were investigated by M11 calculations. Mechanisms leading to [412] cycloaddition product P412, [212] cycloaddition product P212, C-C insert product PC-Cins and CAH ins...
