liu.seSearch for publications in DiVA
Change search
ReferencesLink to record
Permanent link

Direct link
Structure of radical cations of saturated heterocyclic compounds with two heteroatoms as studied by electron paramagnetic resonance, electron-nuclear double resonance, and density functional theory calculations
Show others and affiliations
2005 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, Vol. 109, no 28, 6166-6173 p.Article in journal (Refereed) Published
Abstract [en]

The radical cations of piperazine, morpholine, thiomorpholine, and thioxane were investigated by electron paramagnetic resonance (EPR) and electron-nuclear double resonance (ENDOR) spectroscopy in a solid Freon matrix. Optimized geometry and magnetic parameters of the radical cations were calculated using a density functional theory (DFT)/Perdew-Burke-Ernzerhof (PBE) method. Both experimental and theoretical results suggest that all the studied species adopt chair (or distorted chair) conformations. No evidence for the boat conformers with intramolecular σ*-bonding between heteroatoms were obtained. In the cases of morpholine and thioxane, the oxygen atoms are characterized by relatively small spin populations, whereas a major part of spin density is located at N and S atoms, respectively. The thiomorpholine radical cation exhibits nearly equal spin population of N and S atoms. In most cases (except for thioxane), the calculated magnetic parameters agree with the experimental data reasonably well. © 2005 American Chemical Society.

Place, publisher, year, edition, pages
2005. Vol. 109, no 28, 6166-6173 p.
National Category
Natural Sciences
URN: urn:nbn:se:liu:diva-33715DOI: 10.1021/jp051440lLocal ID: 19756OAI: diva2:254538
Available from: 2009-10-09 Created: 2009-10-09 Last updated: 2011-01-12

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Lund, Anders
By organisation
The Institute of TechnologyChemical Physics
In the same journal
Journal of Physical Chemistry A
Natural Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 30 hits
ReferencesLink to record
Permanent link

Direct link