Comparison of Spin Density Calculation Methods for Various Alkyl-Substituted 9,10-Anthraquinone Anion Radicals in the Solution Phase
✍ Scribed by Jussi Eloranta; Virpi Vatanen; Antti Grönroos; Mikko Vuolle; Reijo Mäkelä; Hilkka Heikkilä
- Publisher
- John Wiley and Sons
- Year
- 1996
- Tongue
- English
- Weight
- 450 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0749-1581
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✦ Synopsis
EPR and ENDOR spectra were recorded for 2-methyl-9,lO-anthraquinone (tmethylAQ), 2-ethylAQ, 2-tert-butylAQ and 2,fdimethylAQ 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 AMl/CI and B3PW91 density-functional methods. The best computational methods for the IHFCs were the semi-empirical AMl/CI method and the B3PW91 densityfunctional method with a large basis set.