A Computational Journey across Nitroxide Radicals: From Structure to Spectroscopic Properties and Beyond
Nitroxide radicals are characterized by a long-lived open-shell electronic ground state and are strongly sensitive to the chemical environment, thus representing ideal spin probes and spin labels for paramagnetic biomolecules and materials. However, the interpretation of spectroscopic parameters in...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-12-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/26/23/7404 |
| _version_ | 1797507391072239616 |
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| author | Vincenzo Barone Marco Fusè Sandra Mónica Vieira Pinto Nicola Tasinato |
| author_facet | Vincenzo Barone Marco Fusè Sandra Mónica Vieira Pinto Nicola Tasinato |
| author_sort | Vincenzo Barone |
| collection | DOAJ |
| description | Nitroxide radicals are characterized by a long-lived open-shell electronic ground state and are strongly sensitive to the chemical environment, thus representing ideal spin probes and spin labels for paramagnetic biomolecules and materials. However, the interpretation of spectroscopic parameters in structural and dynamic terms requires the aid of accurate quantum chemical computations. In this paper we validate a computational model rooted into double-hybrid functionals and second order vibrational perturbation theory. Then, we provide reference quantum chemical results for the structures, vibrational frequencies and other spectroscopic features of a large panel of nitroxides of current biological and/or technological interest. |
| first_indexed | 2024-03-10T04:47:49Z |
| format | Article |
| id | doaj.art-d7c7812a8041484e90152d2dcef6c51c |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T04:47:49Z |
| publishDate | 2021-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-d7c7812a8041484e90152d2dcef6c51c2023-11-23T02:51:57ZengMDPI AGMolecules1420-30492021-12-012623740410.3390/molecules26237404A Computational Journey across Nitroxide Radicals: From Structure to Spectroscopic Properties and BeyondVincenzo Barone0Marco Fusè1Sandra Mónica Vieira Pinto2Nicola Tasinato3Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, ItalyScuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, ItalyScuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, ItalyScuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, ItalyNitroxide radicals are characterized by a long-lived open-shell electronic ground state and are strongly sensitive to the chemical environment, thus representing ideal spin probes and spin labels for paramagnetic biomolecules and materials. However, the interpretation of spectroscopic parameters in structural and dynamic terms requires the aid of accurate quantum chemical computations. In this paper we validate a computational model rooted into double-hybrid functionals and second order vibrational perturbation theory. Then, we provide reference quantum chemical results for the structures, vibrational frequencies and other spectroscopic features of a large panel of nitroxides of current biological and/or technological interest.https://www.mdpi.com/1420-3049/26/23/7404nitroxide radicalsgeometryIR spectramagnetic propertiesanharmonicitylarge amplitude motion |
| spellingShingle | Vincenzo Barone Marco Fusè Sandra Mónica Vieira Pinto Nicola Tasinato A Computational Journey across Nitroxide Radicals: From Structure to Spectroscopic Properties and Beyond Molecules nitroxide radicals geometry IR spectra magnetic properties anharmonicity large amplitude motion |
| title | A Computational Journey across Nitroxide Radicals: From Structure to Spectroscopic Properties and Beyond |
| title_full | A Computational Journey across Nitroxide Radicals: From Structure to Spectroscopic Properties and Beyond |
| title_fullStr | A Computational Journey across Nitroxide Radicals: From Structure to Spectroscopic Properties and Beyond |
| title_full_unstemmed | A Computational Journey across Nitroxide Radicals: From Structure to Spectroscopic Properties and Beyond |
| title_short | A Computational Journey across Nitroxide Radicals: From Structure to Spectroscopic Properties and Beyond |
| title_sort | computational journey across nitroxide radicals from structure to spectroscopic properties and beyond |
| topic | nitroxide radicals geometry IR spectra magnetic properties anharmonicity large amplitude motion |
| url | https://www.mdpi.com/1420-3049/26/23/7404 |
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