【作者】Rui-Ping Huo，Li-hui Guo，Fu-qiang Zhang and Xiang Zhang
【刊名】International Journal of Quantum Chemistry
【作者单位】1 Department of Chemistry, Taiyuan Normal University, Taiyuan, China 2 School of Chemistry and Materials Science, Shanxi Normal University, Linfen, China
【年份】2017
【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 [4 + 2] cycloaddition product P 4 + 2 , [2 + 2] cycloaddition product P 2 + 2 , C C insert product P C-Cin...
