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

doi:10.1002/(SICI)1097-458X(199611)34:11<898::AID-OMR985>3.0.CO;2-R

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

^*Corresponding author for this work

Not published at VTT

University of Jyväskylä

Research output: Contribution to journal › Review Article › peer-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 language	English
Pages (from-to)	898-902
Number of pages	5
Journal	Magnetic Resonance in Chemistry
Volume	34
Issue number	11
DOIs	https://doi.org/10.1002/(SICI)1097-458X(199611)34:11<898::AID-OMR985>3.0.CO;2-R
Publication status	Published - Nov 1996
MoE publication type	A2 Review article in a scientific journal

Keywords

Alkylanthraquinones
ENDOR
EPR
Spin density calculation
TRIPLE

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10.1002/(SICI)1097-458X(199611)34:11<898::AID-OMR985>3.0.CO;2-R

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

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.",

keywords = "Alkylanthraquinones, ENDOR, EPR, Spin density calculation, TRIPLE",

author = "Jussi Eloranta and Virpi Vatanen and Antti Gr{\"o}nroos and Mikko Vuolle and Reijo M{\"a}kel{\"a} and Hilkka Heikkil{\"a}",

year = "1996",

month = nov,

doi = "10.1002/(SICI)1097-458X(199611)34:11<898::AID-OMR985>3.0.CO;2-R",

language = "English",

volume = "34",

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journal = "Magnetic Resonance in Chemistry",

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publisher = "John Wiley and Sons Ltd",

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TY - JOUR

T1 - Comparison of spin density calculation methods for various alkyl-substituted 9,10-anthraquinone anion radicals in the solution phase

AU - Eloranta, Jussi

AU - Vatanen, Virpi

AU - Grönroos, Antti

AU - Vuolle, Mikko

AU - Mäkelä, Reijo

AU - Heikkilä, Hilkka

PY - 1996/11

Y1 - 1996/11

N2 - 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.

AB - 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.

KW - Alkylanthraquinones

KW - ENDOR

KW - EPR

KW - Spin density calculation

KW - TRIPLE

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U2 - 10.1002/(SICI)1097-458X(199611)34:11<898::AID-OMR985>3.0.CO;2-R

DO - 10.1002/(SICI)1097-458X(199611)34:11<898::AID-OMR985>3.0.CO;2-R

M3 - Review Article

AN - SCOPUS:0030485838

SN - 0749-1581

VL - 34

SP - 898

EP - 902

JO - Magnetic Resonance in Chemistry

JF - Magnetic Resonance in Chemistry

IS - 11

ER -

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

Abstract

Keywords

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