Comparison of spin density calculation methods for various alkyl-substituted 9,10-anthraquinone anion radicals in the solution phase
| Autor: | Jussi Eloranta, Hilkka Heikkilä, Virpi Vatanen, Antti Grönroos, Reijo Mäkelä, Mikko Vuolle |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 1996 |
| Předmět: |
chemistry.chemical_classification
Isotropy Analytical chemistry Anion radicals General Chemistry ENDOR Anthraquinone Solution phase Alkylanthraquinones Spin density calculation Spectral line law.invention chemistry.chemical_compound chemistry TRIPLE law General Materials Science EPR Electron paramagnetic resonance Basis set Alkyl |
| Zdroj: | Eloranta, J, Vatanen, V, Grönroos, A, Vuolle, M, Mäkelä, R & Heikkilä, H 1996, ' Comparison of spin density calculation methods for various alkyl-substituted 9,10-anthraquinone anion radicals in the solution phase ', Magnetic Resonance in Chemistry, vol. 34, no. 11, pp. 898-902 . https://doi.org/10.1002/(SICI)1097-458X(199611)34:11<898::AID-OMR985>3.0.CO;2-R |
| DOI: | 10.1002/(SICI)1097-458X(199611)34:11<898::AID-OMR985>3.0.CO;2-R |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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