Document Server@UHasselt >
Research publications >
Please use this identifier to cite or link to this item:
|Title: ||Synthesis, Spectroscopy and Structure of the Parent Furoxan (HCNO)(2)|
|Authors: ||Pasinszki, Tibor|
Westwood, Nicholas P. C.
|Issue Date: ||2009|
|Publisher: ||AMER CHEMICAL SOC|
|Citation: ||JOURNAL OF PHYSICAL CHEMISTRY A, 113(1). p. 170-176|
|Abstract: ||The parent furoxan (1,2,5-oxadiazole 2-oxide), synthesized from glyoxime and NO2(g), has been investigated in the gas phase for the first time by mid-infrared and He I photoelectron spectroscopy, and in the liquid phase by Raman spectroscopy. The ground-state geometry has been obtained from quantum-chemical calculations at the B3LYP, MPn (n = 2-4), CISD, QCISD, CCSD, CCSD(T), RSPTn (n = 2,3), MRCI, and MR-AQCC levels using 6-311++G(2d,2p), cc-pVTZ, aug-cc-pVTZ, cc-pCVTZ, and cc-pVQZ basis sets. Furoxan is predicted to be planar, with a strong exocyclic and a relatively weak endocyclic N-O bond. The furoxan moiety is electron rich, indicated e.g. by a large negative NPA charge (-0.46 e). According to various aromaticity indices, furoxan is nearly as aromatic as furan and furazan. Unlike alkyl- and cyano-substituted furoxans, the parent furoxan, upon thermolysis, does not cleave to the monomer nitrile oxide, yielding only HNCO, HCN, CO2, CO, NO, and H2O decomposition products.|
|Notes: ||[Pasinszki, Tibor] Lorand Eotvos Univ, Dept Inorgan Chem, Inst Chem, H-1117 Budapest, Hungary. [Pasinszki, Tibor; Havasi, Balazs] Budapest Univ Technol & Econ, Dept Inorgan Chem, H-1521 Budapest, Hungary. [Hajgato, Balazs] Hasselt Univ, Dept SBG, B-3590 Diepenbeek, Belgium. [Westwood, Nicholas P. C.] Univ Guelph, Guelph Waterloo Ctr Grad Work Chem, Dept Chem, Guelph, ON N1G 2W1, Canada.|
|ISI #: ||000262140100023|
|Type: ||Journal Contribution|
|Validation: ||ecoom, 2010|
|Appears in Collections: ||Research publications|
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.