Preparation and HeI Photoelectron Spectra of the Halogen Thiocyanates, XSCN (X=Cl and Br)

Article abstract of DOI:10.1021/ja00405a023

The unstable chlorine and bromine thiocyanate molecules have been generated in the gas phase by reaction of AgSCN (solid) or (SCN)2 (gas) with molecular chlorine or bromine, respectively.ISCN does not appear to be formed by this route.The structures are established as nonlinear X-S-C(*)N molecules, and the observed HeI photoelectron spectra are assigned on this basis with the assistance of minimal basis ab initio calculations.The electronic structures of these molecules lie between those of SX2 and S(CN)2; the chemical behavior suggests an analogy with the interhalogen compounds.