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Ab initio and density functional theory studies on nitrosoketene tautomers
Date
2008-01-01
Author
Türker, Burhan Lemi
Atalar, Taner
Metadata
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Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
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The structural stabilities of nitrosoketene and its tautomers were investigated using ab initio and DFT method of calculations employing 6-31++G(d, p), cc-pVDZ basis sets. Additionally MP2/6-31++G(d, p) and G3 calculations were performed. Nitrosoketene (I) and structure III were found to be the most stable and the least stable tautomers, respectively. The gas phase deprotonation energies have been determined using Gaussian-2 (G2) method. According to the deprotonation calculations, all the species should be more acidic than water and the acidity order is III > II > I.
Subject Keywords
Nitrosoketene
,
Tautomers
,
Deprotonation energy
,
Ab initio
,
DFT treatment
URI
https://hdl.handle.net/11511/52846
Journal
ACTA CHIMICA SLOVENICA
Collections
Department of Chemistry, Article