Theoretical study on reactions of nitroethylene with the Si(100)-2 x 1 surface.
Possible reaction pathways of nitroethylene with the Si(100)-2 x 1 surface have been investigated by unrestricted density functional theory. The facile occurrence of the studied reactions was demonstrated by the low activation energies of the rate-determining steps (1.07-5.23 kcal/mol). It was found that the [4 + 2] cycloaddition reaction of nitroethylene is most kinetically favorable. The isomerization reactions of the addition products were also investigated. The [3 + 2] cycloaddition product may further undergo a rearrangement by overcoming a 12.37 kcal/mol activation energy barrier into an isomer, with an oxygen atom of the nitryl group inserted between two silicon atoms of the Si(100) surface.
Wang
Yong
Y
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, Department of Chemistry, Nanjing University, Nanjing 210093, P. R. China.
Ma
Jing
J