Theoretical study on reactions of nitroethylene with the Si(100)-2 x 1 surface |
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Authors: | Wang Yong Ma Jing |
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Institution: | Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, Department of Chemistry, Nanjing University, Nanjing 210093, P. R. China. |
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Abstract: | 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. |
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