Substituted oximes and furoxans as precursors to unstable nitrile oxides. Electronic and geometric structures by ultraviolet photoelectron spectroscopy, infrared spectroscopy and ab initio calculations

Article abstract of DOI:10.1016/S0022-2860(96)09631-7

The relationship between dihaloformaldoximes and disubstituted furoxans as transient nitrile oxide generators in the gas phase is discussed. HeI photoelectron and mid-infrared spectroscopy are used, for the first time, to obtain spectra of the oxime and furoxan precursors, and of the thermolysis products, the substituted nitrile oxides. Assessment of the structures for these three apparently disparate groups of compounds is assisted by conventional ab initio calculations, and also by calculations employing density functional theory.