
TY  - JOUR
A1  - Cheung, Yu-San 
A1  - Li, Wai-Kee 
T1  - An <emph type="2">ab initio</emph> Study of the Fulminate Anion-Cyanate Anion Rearrangement: Possible Intermediacy of the Oxazirinyl Anion
JF  - Australian Journal of Chemistry
JO  - Aust. J. Chem.
Y1  - 1997
VL  - 50
IS  - 2
SP  - 169
EP  - 172
KW  - 
UR  - https://doi.org/10.1071/C96212 
N2  - The rearrangement of the fulminate anion (CNO&#175;) to the cyanate anion (OCN&#175;) has been studied with high-level ab initio methods. Geometry optimizations have been carried out at HF, MPn (n = 2-4), QCISD, QUISD(T), BD and BD(T) levels using the 6-31+G(d) basis set. The highest level of theory for the calculation of relative energies is QCISD(T)/6-311+G(3df, 2p). Results show that the rearrangement proceeds via an oxazirinyl anion intermediate, which is separated by barriers of 52&#183;8 and 18&#183;4 kJ mol-1 from CNO&#175; and OCN&#175;, respectively. 
ER  -

