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Ammonium cyanate: a DFT study of crystal structure, rotational barriers and vibrational spectrum
 

Summary: Ammonium cyanate: a DFT study of crystal structure,
rotational barriers and vibrational spectrum
ALI ALAVI1
*, R. JULIAN C. BROWN2
, SCOTT HABERSHON3
,
KENNETH D. M. HARRIS3
* and ROY L. JOHNSTON3
*
1
Chemistry Department, University of Cambridge, Cambridge CB2 1EW, UK
2
Chemistry Department, Queen's University, Kingston ON, K7L 3N6, Canada
3
School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK
(Received 15 January 2004; revised version accepted 9 March 2004)
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

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry