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A computational journey across nitroxide radicals: From structure to spectroscopic properties and beyond
- Source :
- Molecules; Volume 26; Issue 23; Pages: 7404, Molecules, Vol 26, Iss 7404, p 7404 (2021), Molecules
- Publication Year :
- 2021
-
Abstract
- 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. 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.
- Subjects :
- Large amplitude motion
Organic Chemistry
Anharmonicity
Pharmaceutical Science
Geometry
IR spectra
Magnetic properties
Nitroxide radicals
Article
Analytical Chemistry
QD241-441
Chemistry (miscellaneous)
Drug Discovery
Magnetic propertie
Molecular Medicine
nitroxide radicals
geometry
magnetic properties
anharmonicity
large amplitude motion
Physical and Theoretical Chemistry
Settore CHIM/02 - Chimica Fisica
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Journal :
- Molecules; Volume 26; Issue 23; Pages: 7404, Molecules, Vol 26, Iss 7404, p 7404 (2021), Molecules
- Accession number :
- edsair.doi.dedup.....78a27665e5cf1639c25a5a5570ae0508