Comparison of spin density calculation methods for various alkyl-substituted 9,10-anthraquinone anion radicals in the solution phase

Jussi Eloranta, Virpi Vatanen, Antti Grönroos, Mikko Vuolle, Reijo Mäkelä, Hilkka Heikkilä

Research output: Contribution to journalReview ArticleScientificpeer-review

5 Citations (Scopus)

Abstract

EPR and ENDOR spectra were recorded for 2-methyl-9,10-anthraquinone (2-methylAQ), 2-ethylAQ, 2-tertbutylAQ and 2,3-dimethylAQ anion radicals in the solution phase. The EPR spectra were simulated with the help of ENDOR data. The experimental isotropic hyperfine coupling constants (IHFCs) were compared with calculated values from semi-empirical INDO, spin-restricted AM1/CI and B3PW91 density-functional methods. The best computational methods for the IHFCs were the semi-empirical AM1/CI method and the B3PW91 density-functional method with a large basis set.

Original languageEnglish
Pages (from-to)898-902
Number of pages5
JournalMagnetic Resonance in Chemistry
Volume34
Issue number11
DOIs
Publication statusPublished - Nov 1996
MoE publication typeA2 Review article in a scientific journal

Keywords

  • Alkylanthraquinones
  • ENDOR
  • EPR
  • Spin density calculation
  • TRIPLE

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