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

Herbert Anton Fruchtl, Tanja Van Mourik, C J Pickard, John Derek Woollins

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

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.
Original languageEnglish
Pages (from-to)2687-2792
Number of pages6
JournalChemistry - A European Journal
Volume15
Issue number11
DOIs
Publication statusPublished - 2009

Keywords

  • density functional calculations
  • NMR spectroscopy
  • polythiocyanogen
  • solid-state chemistry
  • PARATHIOCYANOGEN
  • NMR
  • THIOCYANOGEN
  • POLYMER

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