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J Phys Chem A. 2018 Mar 29;122(12):3287-3292. doi: 10.1021/acs.jpca.8b00557. Epub 2018 Mar 20.

Molecular Structure of Isocyanic Acid, HNCO, the Imide of Carbon Dioxide.

The journal of physical chemistry. A

Jürgen Evers, Burkhard Krumm, Quirin J Axthammer, Jörn Martens, Peter Blaha, Franz Xaver Steemann, Thomas Reith, Peter Mayer, Thomas M Klapötke

Affiliations

  1. Department of Chemistry, Energetic Materials Research , Ludwig-Maximilian University of Munich , Butenandtstrasse 5-13(D) , D-81377 Munich , Germany.
  2. Institute for Materials Chemistry , TU Vienna , Getreidemarkt 9/165-TC , A-1060 Vienna , Austria.

PMID: 29513983 DOI: 10.1021/acs.jpca.8b00557

Abstract

Isocyanic acid, HNCO, the imide of carbon dioxide, was prepared by reaction of stearic acid and potassium cyanate (KOCN) at 60 °C in a sealed, thoroughly dried reactor. Interestingly, its crystal structure, solved by X-ray single crystal diffraction at 123(2) K, shows a group-subgroup relation for the NCO

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