The structure of (SCN)_x. A study using molecular and solid state density functional theory calculations

Molecular fragments and crystal structures based on proposed structures for polythiocyanogen were studied using molecular and solid-state electronic structure calculations at the density functional theory level. The energetics and chemical shifts from both types of calculations indicate that a planar N-linked chain consisting of 1,2,4-dithiazole five-rings with adjacent rings pointing in opposite directions is the most likely local structure of the (SCN)x polymer.