Alavi, A., Brown, R. J. C., Habershon, Scott, Harris, K. D. M. and Johnston, R. L.. (2004) Ammonium cyanate: a DFT study of crystal structure, rotational barriers and vibrational spectrum. Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Vol. 102 (No. 9-10). p. 869. ISSN 1362-3028

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Abstract

The crystal structure, rotational barriers and vibrational spectrum of ammonium cyanate have been studied by DFT calculations. The results show that, in the most stable structure, the ammonium ion is oriented such that each N-H bond points towards the N atoms of a cyanate anion giving rise to N-H...N hydrogen bonding, rather than N-H...O hydrogen bonding. The N-C and C-O bond lengths suggest that the structure of the anion in the crystal is best described as N-=C=O. These structural features are in agreement with recent results from neutron diffraction. At the transition state for rotation of the ammonium cation about an N-H bond, the cation is displaced and distorted from its equilibrium configuration. The barrier to the rotation of the ammonium cation about the (4) over bar axis is found to be larger than the minimum barrier to rotation about an N-H bond, suggesting that the latter is the preferred rotational mode.

Item Type:	Journal Article
Divisions:	Faculty of Science > Chemistry
Journal or Publication Title:	Molecular Physics: An International Journal at the Interface Between Chemistry and Physics
Publisher:	Taylor & Francis
ISSN:	1362-3028
Date:	May 2004
Volume:	Vol. 102
Number:	No. 9-10
Page Range:	p. 869
Identification Number:	10.1080/00268970410001695679
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
URI:	http://wrap.warwick.ac.uk/id/eprint/50644

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