Direct ab initio molecular dynamics study of CH3++Benzene

摘要: Abstract An ab initio direct molecular dynamics study of the reaction CH 3 + with benzene has been performed and mechanism examined. Ab energy gradient evaluations were done at QCISD/6-31+G** MP2/6-31+G** levels. The primary products several isomeric forms arenium ion (σ complex). proceeds through a single channel, barrierless insertion methyl cation into to form σ complex. supports recent quantum chemical but differs from that posited in earlier experimental theoretical studies reaction, which have assumed formation stable π simulation shows product ions are internally energetic enough for hydrogen shift about benzenium ring isomers.