【作者单位】a School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, PR China b Department of Chemistry, Taiyuan Normal University, Taiyuan 030031, PR China
【年份】2014
【卷号】Vol.610-611
【页码】192-197
【ISSN】0009-2614
【摘要】 Covalent dimerization mechanisms of benzene were studied by MP2 and three DFT methods with 6-311G(d,p) basis set. All the methods predicted similar meta- and para-cycloaddition mechanisms. MP2 results showed that (1) the activation enthalpies of both...
