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Evers, Jürgen; Krumm, Burkhard; Axthammer, Quirin J.; Martens, Jörn; Blaha, Peter; Steemann, Franz Xaver; Reith, Thomas; Mayer, Peter; Klapötke, Thomas M. (2018): Molecular Structure of Isocyanic Acid, HNCO, the Imide of Carbon Dioxide. In: Journal of Physical Chemistry A, Vol. 122, No. 12: pp. 3287-3292
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Abstract

Isocyanic acid, HNCO, the imide of carbon dioxide, was prepared by reaction of stearic acid and potassium cyanate (KOCN) at 60 degrees 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- anion to carbon dioxide: (for CO2, cP12, Pa (3) over bar, a = 5.624(2) angstrom, 150 K, C-O 1.151(2) angstrom;for HNCO, oP16, Pca2(1), a = 5.6176(9), b = 5.6236(8), c = 5.6231(7) angstrom, 123(2) K). Precise positions of H, N, C, and O were determined by DFT calculations with WIEN2k leading to interatomic distances C-O 1.17, C-N 1.22, N-H 1.03, and -N-H center dot center dot center dot N 2.14 angstrom, and the interatomic angle N-C-O 171 degrees.