Finding the Reactive Electron in Paramagnetic Systems: A Critical Evaluation of Accuracies for EPR Spectroscopy and Density Functional Theory Using 1,3,5-Triphenyl Verdazyl Radical as a Testcase
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| 024 | 7 | 0 | |a 10.1007/s00723-014-0627-2 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00723-014-0627-2 | ||
| 245 | 0 | 0 | |a Finding the Reactive Electron in Paramagnetic Systems: A Critical Evaluation of Accuracies for EPR Spectroscopy and Density Functional Theory Using 1,3,5-Triphenyl Verdazyl Radical as a Testcase |h [Elektronische Daten] |c [Jessica Barilone, Frank Neese, Maurice van Gastel] |
| 520 | 3 | |a One of the biggest challenges in studying catalytic reactions is characterizing intermediate states and identifying reaction pathways. Oftentimes, intermediate states with unpaired electrons are formed which provide an opportunity to study the compound via electron paramagnetic resonance (EPR). Combining EPR with density functional theory (DFT) represents a powerful synergistic approach to accomplish these goals. Once the catalytic intermediates and reaction pathway are known, rate-limiting steps critical to parameters like overpotential and turnover number may be identified and eliminated. In this study 1,3,5-triphenyl verdazyl is examined using continuous-wave-EPR, electron nuclear double resonance and DFT as an instructive example of how theory and experiment can complement each other to find the reactive electron. The methods and concomitant analysis have been presented in didactic fashion and with emphasis on the strengths and weaknesses of the methods. | |
| 540 | |a Springer-Verlag Wien, 2014 | ||
| 700 | 1 | |a Barilone |D Jessica |u Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, 45470, Mülheim an der Ruhr, Germany |4 aut | |
| 700 | 1 | |a Neese |D Frank |u Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, 45470, Mülheim an der Ruhr, Germany |4 aut | |
| 700 | 1 | |a van Gastel |D Maurice |u Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, 45470, Mülheim an der Ruhr, Germany |4 aut | |
| 773 | 0 | |t Applied Magnetic Resonance |d Springer Vienna |g 46/2(2015-02-01), 117-139 |x 0937-9347 |q 46:2<117 |1 2015 |2 46 |o 723 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00723-014-0627-2 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00723-014-0627-2 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Barilone |D Jessica |u Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, 45470, Mülheim an der Ruhr, Germany |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Neese |D Frank |u Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, 45470, Mülheim an der Ruhr, Germany |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a van Gastel |D Maurice |u Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, 45470, Mülheim an der Ruhr, Germany |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Applied Magnetic Resonance |d Springer Vienna |g 46/2(2015-02-01), 117-139 |x 0937-9347 |q 46:2<117 |1 2015 |2 46 |o 723 | ||