The Structure of (SCN)x: A Study Using Molecular and Solid‐State Density Functional Theory Calculations期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

The Structure of (SCN)x: A Study Using Molecular and Solid‐State Density Functional Theory Calculations

Authors:	Herbert A. Früchtl Dr. Tanja van Mourik Dr. Chris J. Pickard Dr. J. Derek Woollins Prof.

Affiliation:	1. School of Chemistry, EaStCHEM, University of St Andrews, North Haugh, St Andrews KY16 9ST (UK), Fax: (+44)?01333‐463808;2. School of Physics & Astronomy, University of St Andrews, North Haugh, St Andrews KY16 9SS (UK)

Abstract:	A riddle solved! Despite its simple formula, the structure of the (SCN)_x polymer has remained elusive since its first synthesis in 1929. From energetics as well as NMR chemical shifts, based on DFT calculations, we have strong evidence that it is indeed a tangle of linear chains, made up from N‐linked S₂C₂N five‐membered rings.

Keywords:	density functional calculations NMR spectroscopy polythiocyanogen solid‐state chemistry