A Computational Journey across Nitroxide Radicals: From Structure to Spectroscopic Properties and Beyond

Molecules

Vincenzo Barone¹  Marco Fusè¹  Nicola Tasinato¹  Sandra Mónica Vieira Pinto¹ 

[1] Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa, Italy;

关键词: nitroxide radicals;    geometry;    IR spectra;    magnetic properties;    anharmonicity;    large amplitude motion;   

DOI  :  10.3390/molecules26237404

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown