Ontology highlight
ABSTRACT:
SUBMITTER: Barone V
PROVIDER: S-EPMC8659111 | biostudies-literature | 2021 Dec
REPOSITORIES: biostudies-literature
Barone Vincenzo V Fusè Marco M Pinto Sandra Mónica Vieira SMV Tasinato Nicola N
Molecules (Basel, Switzerland) 20211206 23
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 vibratio ...[more]