Multifrequency EPR study and DFT calculations of a C60 bisadduct anion
| Autor: | Alfonso Zoleo, Anna Lisa Maniero, Maurizio Prato, Marina Brustolon, Marco Bellinazzi |
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| Přispěvatelé: | A., Zoleo, M., Bellinazzi, Prato, Maurizio, M., Brustolon, A. L., Maniero |
| Rok vydání: | 2005 |
| Předmět: |
Pulsed EPR
Chemistry Relaxation (NMR) Analytical chemistry fullerenes General Physics and Astronomy Electron spin relaxation radical anions EPR spectroscopy Molecular physics Spectral line Ion law.invention law Continuous wave Physical and Theoretical Chemistry Electron paramagnetic resonance Hyperfine structure Line (formation) |
| Zdroj: | Chemical Physics Letters. 412:470-476 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2005.07.047 |
| Popis: | The monoanion of bis-TRANS2-[ N -methyl-3,4-fulleropyrrolidine] (TRANS2 − ) was investigated by continuous wave (CW) and pulsed EPR. X-band spectra showed signals due to 14 N and 13 C hyperfine couplings (hcc). DFT calculations of 14 N and 13 C isotropic hcc were performed on TRANS2 − for different conformations of the pyrrolidinic rings. Calculated values, averaged over the conformations, match well with the experimental values. Accurate g-tensor principal values were obtained by high frequency EPR. The possible dynamical processes affecting the electron spin relaxation are discussed to explain the temperature dependence of the EPR line widths and of the T 2 and T 1 relaxation times obtained by pulsed methods. |
| Databáze: | OpenAIRE |
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