An ab initio study of the fulminate anion cyanate anion rearrangement: Possible intermediacy of the oxazirinyl anion
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AbstractThe rearrangement of the fulminate anion (CNO-) to the cyanate anion (OCN-) 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 52.8 and 18.4 kJ mol(-1) from CNO- and OCN-, respectively.
All Author(s) ListCheung YS, Li WK
Journal nameAustralian Journal of Chemistry
Year1997
Month1
Day1
Volume Number50
Issue Number2
PublisherC S I R O PUBLICATIONS
Pages169 - 172
ISSN0004-9425
eISSN1445-0038
LanguagesEnglish-United Kingdom
Web of Science Subject CategoriesChemistry; Chemistry, Multidisciplinary; CHEMISTRY, MULTIDISCIPLINARY

Last updated on 2020-31-07 at 01:33