title: Accurate prediction of electron-paramagnetic-resonance tensors for spin probes dissolved in liquid crystals.
abstract: High-level ab initio g and A tensor components have been calculated for PD-tempone and tempo-palmitate (TP) radical spin probes dissolved in n-pentyl and n-hexyl cyanobiphenyl liquid crystals. Solvent effects have been included in the proposed approach by means of the polarizable continuum model, allowing for solvent anisotropy. An in-depth analysis of the electronic structure of probes was performed to choose a suitable model for TP and make the calculations more accessible. Computed magnetic tensor components have been compared with corresponding values measured in the rigid limit. The quality of the results suggests the use of quantum-mechanical data to determine the order parameter of the nematic from experimental electron-spin resonance measurements.
authors.affiliation: Dipartimento di Chimica, Università di Napoli Federico II, Complesso Monte Sant'Angelo, via Cintia, I-80126 Naples, Italy.
authors.forename: Caterina
authors.initials: C
authors.lastname: Benzi
authors.forename: Maurizio
authors.initials: M
authors.lastname: Cossi
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone
mesh_terms: D016880:Anisotropy; D003497:Cyclic N-Oxides / Q000737:chemistry*; D004578:Electron Spin Resonance Spectroscopy; D004583:Electrons; D008958:Models, Molecular; D015233:Models, Statistical; D008962:Models, Theoretical; D008968:Molecular Conformation; D009589:Nitrogen Oxides / Q000737:chemistry; D019308:Palmitic Acid / Q000737:chemistry*; D011789:Quantum Theory; D015203:Reproducibility of Results; D012984:Software; D014216:Triacetoneamine-N-Oxyl / Q000737:chemistry*
chemical_list: D003497:Cyclic N-Oxides; D009589:Nitrogen Oxides; D014216:Triacetoneamine-N-Oxyl; D019308:Palmitic Acid; C039900:nitroxyl; C003959:TEMPO