Vaporization of (SN)x: He I Photoelectron Spectrum and ab Initio Calculations for the S3N3 Radical

Article abstract of DOI:10.1021/ja00272a012

The S3N3 radical, never previously characterized, is shown to be the major semistable component of the vaporization products of the (SN)x polymer, as identified by He I photoelectron spectroscopy and in situ quadrupole mass spectrometry.This species can be recondensed to yield the (SN)x polymer and other colored materials.Revaporization produces S3N3 in addition to S4N4, S4N2, and S2N2.Ab initio calculations with better than a double-ζ basis set and including configuration interaction provide evidence for a ²A₂ radical with a planar ring geometry close to D_3h.The ground-state cation also has a planar ring geometry with ³A₂' favored over ¹A₁'.