Free-radical reactions of the tris-dioximate clathrochelates: synthesis and X-ray structure of the first cyclohexyl-substituted monoribbed-functionalized macrobicyclic iron(II) complex

摘要

Quantum chemical calculations were performed at the DFT level for the boron-capped dichloro-substituted tris-dioximate iron(II) clathrochelate and cyclohexane and 1,4-dioxane radicals. The 1,4-dioxane and cyclohexane radicals are nucleophiles towards the macrobicyclic precursor studied. The reaction of this clathrochelate with cyclohexane in the presence of a free-radical initiator resulted in substitution of a chlorine atom by a cyclohexyl fragment. The compound obtained was characterized by elemental analysis, IR spectroscopy, ~1H and ~(13)C{~1H} NMR, and single-crystal X-ray diffraction data.