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.
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, Department of Chemistry, Nanjing University, Nanjing 210093, P. R. China.
Yong
Y
Wang
Jing
J
Ma