Competition and selectivity in the reaction of nitriles on Ge(100)-2×1

摘要: We have experimentally investigated bonding of the nitrile functional group (R−C⋮N:) on Ge(100)−2×1 surface with multiple internal reflection infrared spectroscopy. Density theory calculations are used to help explain trends in data. Several probe molecules, including acetonitrile, 2-propenenitrile, 3-butenenitrile, and 4-pentenenitrile, were studied elucidate factors controlling selectivity competition this surface. It is found that acetonitrile does not react at room temperature, a result can be understood thermodynamic kinetic arguments. A [4+2] cycloaddition product through conjugated π system [2+2] CC alkene dominant adducts for multifunctional molecule 2-propenenitrile. These two products evidenced, respectively, by an extremely intense ν(CCN), or ketenimine stretch, 1954 cm-1 ν(C⋮N) stretch near 2210 cm-1. While non-conjugat...