Structures and rearrangement reactions of oxaferretane (C2H4OFe): a theoretical approach

Abstract

The photochemical rearrangement reactions of oxaferretane (3) have been investigated using ab initio methods. The geometry and electronic structure of both the substrate and of the products, an oxoiron–ethylene π complex (4) and vinyliron hydroxide (5), have been determined. From calculations of the excited states of (3) and (4) a mechanism for the photochemical rearrangement reaction (3)→(4)→(5) is suggested. The results obtained are discussed in relation to other oxo-transfer reactions.