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Updated: Aug 10, 2026

Imine Metathesis by Silica-Supported Catalysts Using the Methodology of Surface Organometallic Chemistry
Published on: October 18, 2019
Theoretical study on reactions of nitroethylene with the Si(100)-2 x 1 surface
1Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, Department of Chemistry, Nanjing University, Nanjing 210093, P. R. China.
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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