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Geometric and electronic structure of the diphenylamine radical cation: An EPR, ENDOR and MO study
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Chemical Physics .
2005 (English)In: Journal of Molecular Structure, ISSN 0022-2860, Vol. 733, no 1-3, 13-17 p.Article in journal (Refereed) Published
Abstract [en]

The geometric and electronic structure of the diphenylamine radical cation Ph2(H)N+ obtained by X-irradiation of diphenylamine in CFCl3 at low temperature have been studied by the methods of EPR and ENDOR combined with theoretical calculations. The 110 K ENDOR spectrum of Ph2(H)N+ is mainly attributed to the ortho and meta phenyl ring protons. The accurate assignment of spectroscopic parameters is based on spectral simulations and theoretical calculations. Close agreement was obtained between the experimental and calculated hyperfine tensors of ortho and meta protons. © 2004 Elsevier B.V. All rights reserved.

Place, publisher, year, edition, pages
2005. Vol. 733, no 1-3, 13-17 p.
National Category
Natural Sciences
URN: urn:nbn:se:liu:diva-33718DOI: 10.1016/j.molstruc.2004.07.032Local ID: 19759OAI: diva2:254541
Available from: 2009-10-09 Created: 2009-10-09 Last updated: 2011-01-12

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